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Exception Details: System.Web.HttpException: Unable to make the session state request to the session state server. Please ensure that the ASP.NET State service is started and that the client and server ports are the same. &If the server is on a remote machine, please ensure that it accepts remote requests by checking the value of HKEY_LOCAL_MACHINE\SYSTEM\CurrentControlSet\Services\aspnet_state\Parameters\AllowRemoteConnection. &If the server is on the local machine, and if the before mentioned registry value does not exist or is set to 0, then the state server connection string must use either 'localhost' or '127.0.0.1' as the server name.
Source Error:
An unhandled exception was generated during the execution of the current web request. Information regarding the origin and location of the exception can be identified using the exception stack trace below.
Stack Trace:
[HttpException (0x): Unable to make the session state request to the session state server. Please ensure that the ASP.NET State service is started and that the client and server ports are the same.
If the server is on a remote machine, please ensure that it accepts remote requests by checking the value of HKEY_LOCAL_MACHINE\SYSTEM\CurrentControlSet\Services\aspnet_state\Parameters\AllowRemoteConnection.
If the server is on the local machine, and if the before mentioned registry value does not exist or is set to 0, then the state server connection string must use either 'localhost' or '127.0.0.1' as the server name.]
System.Web.SessionState.OutOfProcSessionStateStore.MakeRequest(StateProtocolVerb verb, String id, StateProtocolExclusive exclusiveAccess, Int32 extraFlags, Int32 timeout, Int32 lockCookie, Byte[] buf, Int32 cb, Int32 networkTimeout, SessionNDMakeRequestResults& results) +2180324
System.Web.SessionState.OutOfProcSessionStateStore.SetAndReleaseItemExclusive(HttpContext context, String id, SessionStateStoreData item, Object lockId, Boolean newItem) +221
System.Web.SessionState.SessionStateModule.OnReleaseState(Object source, EventArgs eventArgs) +807
System.Web.SyncEventExecutionStep.System.Web.HttpApplication.IExecutionStep.Execute() +148
System.Web.HttpApplication.ExecuteStep(IExecutionStep step, Boolean& completedSynchronously) +75
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有向數的加法和減法1)+1+3= 2)+3-2= 3)-2+4= 4)-6-3= 5)+10-3= 6)+2-4= 7)-6+8= 8)-10-4= 9)+13-8+5= 10)-8-6+8= 11)(+4)+(+3)= 12)(+5)+(-3)= 13)(-7)+(+8)= 14)(-3)+(-8)= 15)(+14)-(+5)= 16)(+6))-(-8)= 17)(-3)-(+9)= 18)(-12)-(-3)= 19)(+11)-(+4)= 20)(0)-(-6)= 21)(+2)+(+3)-(+4)= 22)(+8)-(-2)+(-3)= 21.22题要有步驟
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1)+1+3=4 2)+3-2=1 3)-2+4=2 4)-6-3=-9 5)+10-3=7 6)+2-4=-2 7)-6+8=2 8)-10-4=-14 9)+13-8+5=10 10)-8-6+8=-6 11)(+4)+(+3)=7 12)(+5)+(-3)=2 13)(-7)+(+8)=1 14)(-3)+(-8)=-11 15)(+14)-(+5)=9 16)(+6))-(-8)=14 17)(-3)-(+9)=-12 18)(-12)-(-3)=-9 19)(+11)-(+4)=7 20)(0)-(-6)=6 21)(+2)+(+3)-(+4)=1 22)(+8)-(-2)+(-3)=(+8)+(+2)-(+3)=7
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+4;+1;+2;-9;+7;-2;+2;-14;+10;-6;+7;+2;+1;-11;+9;+14;-12;-9;+7;+6; +2+3-4=+1;+8+2-3=+7
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14-Hy-droxy-11-[(E)-4-meth-oxy-benzyl-idene]-8-(4-meth-oxy-phen-yl)-5-thia-3,13-diaza-hepta-cyclo-[13.7.1.1.0.0.0.0]tetra-cosa-1(22),15(23),16,18,20-pentaen-10-one.
MedLine Citation:
In-Data-Review
Abstract/OtherAbstract:
In the title compound, C(36)H(32)N(2)O(4)S, the piperidine ring adopts a chair conformation, while the five-membered pyrrolidine (with a C atom as the flap atom) and thia-zolidine (with the S atom as the flap atom) rings adopt envelope conformations. The naphthalene ring system makes dihedral angles of 18.82 (5) and 40.92 (5)° with the two meth-oxy-substituted benzene rings. In the crystal, centrosymmetrically-related mol-ecules are linked into dimers via pairs of C-H?O and C-H?N hydrogen bonds. An intra-molecular O-H?N hydrogen bond is also observed. The crystal structure is further stabilized by C-H?π inter-actions.
Raju Suresh K Hasnah O A S Abdul R Madhukar H Hoong-Kun Fun
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Acta crystallographica. Section E, Structure reports online
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Acta Crystallogr Sect E Struct Rep Online
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From MEDLINE(R)/PubMed(R), a database of the U.S. National Library of Medicine
Journal Information
Journal ID (nlm-ta): Acta Crystallogr Sect E Struct Rep Online
Journal ID (publisher-id): Acta Cryst. E
Publisher: International Union of Crystallography
Article Information
A full version of this article is available from Crystallography Journals Online.(C) Kumar et al. 2011
open-access:
Received Day: 30 Month: 9 Year: 2011
Accepted Day: 03 Month: 10 Year: 2011
collection publication date: Day: 01 Month: 11 Year: 2011
Electronic publication date: Day: 08 Month: 10 Year: 2011
pmc-release publication date: Day: 08 Month: 10 Year: 2011
Volume: 67 Issue: Pt 11
First Page: o2881 Last Page: o2882
ID: 3247613
PubMed Id:
Publisher Id: hb6431
Coden: ACSEBH
Publisher Item Identifier: S061X
14-Hy-droxy-11-[(E)-4-meth-oxy-benzyl-idene]-8-(4-meth-oxy-phen-yl)-5-thia-3,13-diaza-hepta-cyclo-[13.7.1.19,13.02,9.02,14.03,7.019,23]tetra-cosa-1(22),15(23),16,18,20-pentaen-10-one
Alternate Title:C36H32N2O4S
Raju Suresh Kumar
Hasnah Osman
A. S. Abdul Rahim
Madhukar Hemamalini
Hoong-Kun Fun*
aSchool of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
bSchool of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
cX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
Correspondence: Correspondence e-mail: hkfun@usm.my
?Additional correspondence author, e-mail: ohasnah@usm.my.
§Thomson Reuters ResearcherID: A-.
Related literature
For details of cyclo-addition, see: Tsuge & Kanemasa (1989); Nair & Suja (2007); Aicher et al. (1998); Lalezari & Schwartz (1988). For ring conformations, see: Cremer & Pople (1975). For the stability of the temperature controller used in the data collection, see: Cosier & Glazer (1986).[Chemical Structure ID: scheme1]
Experimental
Crystal data
C36H32N2O4S
Mr = 588.70
Triclinic,
a = 10.6287 (1) ?
b = 11.8672 (2) ?
c = 12.6588 (2) ?
α = 84.439 (1)°
β = 75.105 (1)°
γ = 68.553 (1)°
Mo Kα radiation
μ = 0.16 mm-1
0.37 × 0.25 × 0.16 mm
Data collection
Bruker SMART APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2009) Tmin = 0.943, Tmax = 0.975
39492 measured reflections
11591 independent reflections
9231 reflections with I & 2σ(I)
Rint = 0.036
Refinement
R[F2 & 2σ(F2)] = 0.050
wR(F2) = 0.142
11591 reflections
394 parameters
H atoms treated by a mixture of independent and constrained refinement
Δρmax = 0.66 e ?-3
Δρmin = -0.38 e ?-3
Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009).
Supplementary Material
Crystal structure: contains datablock(s) global, I. DOI: 10.X/hb6431sup1.cif
Structure factors: contains datablock(s) I. DOI: 10.X/hb6431Isup2.hkl
Supplementary material file. DOI: 10.X/hb6431Isup3.cml
Additional supplementary materials:
crystall 3D checkCIF report
fnu1Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB6431).
RSK, HO and ASA thank Universiti Sains Malaysia (USM) for the University Research Grant No. 203/PKIMIA/6711179 and the Ministry of Science, Technology and Innovation Grant No. 09-05-lfn-meb-004. RSK also thanks USM for the award of a post-doctoral fellowship. HKF and MH thank the Malaysian Government and USM for the Research University Grant No. 1001/PFIZIK/811160. MH also thanks USM for a post-doctoral research fellowship.
supplementary crystallographic
information
Experimental
A mixture of 3,5-bis[(E)-(4-methoxyphenyl)
methylidene]-tetrahydro-4(1H)-pyridinone (1 mmol), acenaphthenequinone
(1 mmol), and thiazolidine-4-carboxylic acid (1 mmol) were dissolved in
methanol (5 mL) and refluxed for 1 hour. After completion of the reaction
as evident from TLC, the mixture was poured into water (50 mL). The
precipitated solid was filtered and washed with water to obtain the product
which was further purified by recrystallisation from pet.ether-ethylacetate
mixture to yield colourless blocks of (I).
Refinement
was located from a difference Fourier maps and refined
freely [O–H = 0.86 (2) ?]. The remaining H atoms
were positioned geometrically [C–H = 0.95–1.00 ?] and were refined using
a riding model, with Uiso(H) = 1.2 or 1.5 Ueq(C).
A rotating group model was applied to the methyl groups.
Crystal data
Data collection
Refinement
Special details
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2)
Atomic displacement parameters (?2)
Geometric parameters (?, °)
Hydrogen-bond geometry (?, °)
Symmetry codes: (i) -x+1, -y+1, -z+2; (ii) -x, -y+2, -z+2; (iii) -x+2, -y+1, -z+2; (iv) -x+1, -y+1, -z+1.
References
Aicher, T. D., Balkan, B., Bell, P. A., Brand, L. J., Cheon, S. H., Deems, R. O., Fell, J. B., Fillers, W. S., Fraser, J. D., Gao, J., Knorr, D. C., Kahle, G. G., Leone, C. L., Nadelson, J., Simpson, R. & Smith, H. C. (1998). J. Med. Chem.41, .
Bruker (2009). APEX2, SAINT and SADABS Bruker AXS Inc., Madison, Wisconsin, USA.
Cosier, J. & Glazer, A. M. (1986). J. Appl. Cryst.19, 105–107.
Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc.97, .
Lalezari, I. & Schwartz, E. L. (1988). J. Med. Chem.31, .
Nair, V. & Suja, T. D. (2007). Tetrahedron, 63, 1.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Spek, A. L. (2009). Acta Cryst. D65, 148–155.
Tsuge, O. & Kanemasa, S. (1989). Advances in Heterocyclic Chemistry, edited by A. R. Katritzky, Vol. 45, p. 231. San Diego: Academic Press.
[Figure ID: Fap1]
The asymmetric unit of the title compound, showing 30% probability displacement ellipsoids.
[Figure ID: Fap2]
The crystal packing of the title compound (I). H atoms not involved in hydrogen bonding are omitted.
[TableWrap ID: d1e136]
C36H32N2O4S
Mr = 588.70
F(000) = 620
Triclinic, P1
Dx = 1.361 Mg m-3
Hall symbol:
Mo Kα radiation, λ = 0.71073 ?
a = 10.6287 (1) ?
Cell parameters from 9888 reflections
b = 11.8672 (2) ?
θ = 2.3–35.1°
c = 12.6588 (2) ?
u = 0.16 mm-1
α = 84.439 (1)°
β = 75.105 (1)°
Block, colourless
γ = 68.553 (1)°
0.37 × 0.25 × 0.16 mm
[TableWrap ID: d1e273]
Bruker SMART APEXII CCD diffractometer
11591 independent reflections
Radiation source: fine-focus sealed tube
9231 reflections with I & 2σ(I)
Rint = 0.036
φ and ω scans
θmax = 34.0°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2009)
h = -13→16
Tmin = 0.943, Tmax = 0.975
k = -18→18
39492 measured reflections
l = -19→19
[TableWrap ID: d1e390]
Refinement on F2
Primary atom site location: structure-invariant direct methods
Least-squares matrix: full
Secondary atom site location: difference Fourier map
R[F2 & 2σ(F2)] = 0.050
Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.142
H atoms treated by a mixture of independent and constrained refinement
w = 1/[σ2(Fo2) + (0.0751P)2 + 0.5144P]
where P = (Fo2 + 2Fc2)/3
11591 reflections
(Δ/σ)max = 0.001
394 parameters
Δρmax = 0.66 e ?-3
0 restraints
Δρmin = -0.38 e ?-3
[TableWrap ID: d1e547]
Experimental. The crystal was placed in the cold stream of an Oxford Cryosystems Cobra
open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at
100.0 (1) K.
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.
The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry.
An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections.
The weighted R-factor wR and
goodness of fit S are based on F2, conventional R-factors R are based
on F, with F set to zero for negative F2. The threshold expression of
F2 & 2σ(F2) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.
R-factors based
on F2 are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
[TableWrap ID: d1e601]
0.79522 (3)
0.60158 (3)
0.48963 (2)
0.02192 (7)
0.36989 (8)
0.50498 (7)
0.72474 (7)
0.01646 (15)
0.46670 (9)
0.92470 (8)
0.78875 (8)
0.02136 (17)
-0.38126 (10)
1.24757 (10)
0.79511 (9)
0.0306 (2)
0.89106 (10)
0.68108 (9)
1.10873 (8)
0.02435 (19)
0.28341 (9)
0.66632 (8)
0.84751 (8)
0.01489 (16)
0.58835 (9)
0.56730 (9)
0.64184 (8)
0.01619 (17)
0.18792 (11)
0.79213 (10)
0.87130 (9)
0.01641 (19)
0.25141 (11)
0.88926 (10)
0.83004 (9)
0.01574 (18)
0.40668 (11)
0.85241 (10)
0.80088 (9)
0.01529 (18)
0.48625 (10)
0.71733 (10)
0.78310 (9)
0.01380 (17)
0.41421 (11)
0.65015 (10)
0.87649 (9)
0.01572 (18)
0.64462 (11)
0.67997 (10)
0.75962 (9)
0.01479 (18)
0.69662 (11)
0.55899 (10)
0.69999 (9)
0.01564 (18)
0.83679 (11)
0.53339 (11)
0.61614 (10)
0.0188 (2)
0.64853 (12)
0.54767 (12)
0.52515 (10)
0.0212 (2)
0.46097 (10)
0.67354 (10)
0.68033 (9)
0.01421 (17)
0.32921 (10)
0.63151 (10)
0.73099 (9)
0.01408 (17)
0.17995 (11)
1.00541 (10)
0.80811 (10)
0.01742 (19)
0.03109 (11)
1.06591 (10)
0.81448 (10)
0.01782 (19)
-0.07494 (12)
1.02983 (10)
0.88129 (10)
0.0185 (2)
-0.21409 (12)
1.08765 (11)
0.87811 (10)
0.0202 (2)
-0.24999 (12)
1.18508 (11)
0.80725 (11)
0.0225 (2)
-0.14648 (13)
1.22501 (12)
0.74238 (12)
0.0259 (2)
-0.00926 (13)
1.16714 (11)
0.74650 (11)
0.0234 (2)
-0.48594 (14)
1.19644 (15)
0.84307 (14)
0.0335 (3)
0.70703 (11)
0.67646 (10)
0.85510 (9)
0.01501 (18)
0.75256 (12)
0.76997 (11)
0.86841 (10)
0.0190 (2)
0.81297 (13)
0.76854 (11)
0.95352 (11)
0.0215 (2)
0.83076 (12)
0.67281 (11)
1.02806 (9)
0.0180 (2)
0.78598 (12)
0.57861 (10)
1.01762 (9)
0.01754 (19)
0.72497 (12)
0.58202 (10)
0.93148 (9)
0.01717 (19)
0.90991 (13)
0.58491 (12)
1.18668 (10)
0.0228 (2)
0.41283 (11)
0.76642 (10)
0.59441 (9)
0.01534 (18)
0.47477 (12)
0.83835 (11)
0.52540 (10)
0.0191 (2)
0.40394 (13)
0.91443 (11)
0.44894 (10)
0.0217 (2)
0.27418 (13)
0.92003 (11)
0.44276 (10)
0.0217 (2)
0.20612 (12)
0.84865 (10)
0.51443 (10)
0.0183 (2)
0.07319 (12)
0.84443 (11)
0.51840 (11)
0.0217 (2)
0.02096 (12)
0.76951 (11)
0.59229 (11)
0.0216 (2)
0.09598 (11)
0.69493 (10)
0.66679 (10)
0.0186 (2)
0.22508 (11)
0.69716 (10)
0.66413 (9)
0.01528 (18)
0.27902 (11)
0.77326 (10)
0.58842 (9)
0.01567 (18)
0.4815 (19)
0.7015 (17)
0.038 (5)*
[TableWrap ID: d1e1571]
0.01679 (12)
0.03083 (16)
0.01653 (13)
-0.00899 (11)
-0.00024 (9)
-0.00062 (11)
0.0143 (3)
0.0127 (3)
0.0219 (4)
-0.0046 (3)
-0.0028 (3)
-0.0023 (3)
0.0192 (4)
0.0174 (4)
0.0302 (5)
-0.0093 (3)
-0.0059 (3)
-0.0015 (3)
0.0181 (4)
0.0280 (5)
0.0396 (6)
-0.0001 (3)
-0.0079 (4)
-0.0013 (4)
0.0323 (5)
0.0277 (5)
0.0232 (4)
-0.0175 (4)
-0.0158 (4)
0.0060 (4)
0.0150 (4)
0.0148 (4)
0.0147 (4)
-0.0059 (3)
-0.0015 (3)
-0.0021 (3)
0.0135 (4)
0.0190 (4)
0.0157 (4)
-0.0057 (3)
-0.0012 (3)
-0.0052 (3)
0.0153 (4)
0.0151 (4)
0.0181 (5)
-0.0059 (3)
-0.0004 (3)
-0.0037 (4)
0.0151 (4)
0.0160 (5)
0.0164 (5)
-0.0064 (3)
-0.0016 (3)
-0.0035 (4)
0.0161 (4)
0.0157 (4)
0.0149 (4)
-0.0065 (3)
-0.0031 (3)
-0.0026 (4)
0.0138 (4)
0.0144 (4)
0.0140 (4)
-0.0060 (3)
-0.0030 (3)
-0.0010 (3)
0.0155 (4)
0.0162 (4)
0.0158 (4)
-0.0065 (3)
-0.0026 (3)
-0.0007 (4)
0.0139 (4)
0.0156 (4)
0.0153 (4)
-0.0061 (3)
-0.0030 (3)
-0.0004 (3)
0.0132 (4)
0.0163 (5)
0.0166 (5)
-0.0047 (3)
-0.0025 (3)
-0.0017 (4)
0.0143 (4)
0.0213 (5)
0.0193 (5)
-0.0054 (4)
-0.0023 (4)
-0.0022 (4)
0.0175 (5)
0.0289 (6)
0.0174 (5)
-0.0085 (4)
-0.0010 (4)
-0.0085 (4)
0.0131 (4)
0.0146 (4)
0.0151 (4)
-0.0056 (3)
-0.0021 (3)
-0.0017 (3)
0.0140 (4)
0.0135 (4)
0.0154 (4)
-0.0059 (3)
-0.0024 (3)
-0.0017 (3)
0.0167 (4)
0.0153 (5)
0.0203 (5)
-0.0065 (4)
-0.0027 (4)
-0.0020 (4)
0.0170 (4)
0.0148 (5)
0.0209 (5)
-0.0051 (4)
-0.0032 (4)
-0.0025 (4)
0.0176 (4)
0.0153 (5)
0.0213 (5)
-0.0051 (4)
-0.0028 (4)
-0.0026 (4)
0.0164 (4)
0.0188 (5)
0.0238 (5)
-0.0052 (4)
-0.0023 (4)
-0.0041 (4)
0.0190 (5)
0.0184 (5)
0.0269 (6)
-0.0016 (4)
-0.0053 (4)
-0.0050 (4)
0.0232 (5)
0.0170 (5)
0.0318 (7)
-0.0023 (4)
-0.0049 (5)
0.0022 (5)
0.0218 (5)
0.0162 (5)
0.0293 (6)
-0.0057 (4)
-0.0034 (4)
0.0019 (4)
0.0169 (5)
0.0400 (8)
0.0387 (8)
-0.0043 (5)
-0.0039 (5)
-0.0079 (6)
0.0142 (4)
0.0163 (4)
0.0155 (4)
-0.0066 (3)
-0.0034 (3)
0.0003 (4)
0.0216 (5)
0.0188 (5)
0.0210 (5)
-0.0113 (4)
-0.0083 (4)
0.0043 (4)
0.0268 (5)
0.0209 (5)
0.0245 (6)
-0.0145 (4)
-0.0119 (4)
0.0047 (4)
0.0183 (4)
0.0210 (5)
0.0177 (5)
-0.0093 (4)
-0.0067 (4)
0.0015 (4)
0.0194 (5)
0.0177 (5)
0.0169 (5)
-0.0082 (4)
-0.0052 (4)
0.0022 (4)
0.0191 (4)
0.0168 (5)
0.0178 (5)
-0.0088 (4)
-0.0049 (4)
0.0010 (4)
0.0241 (5)
0.0287 (6)
0.0194 (5)
-0.0121 (5)
-0.0093 (4)
0.0050 (4)
0.0166 (4)
0.0165 (5)
0.0145 (4)
-0.0076 (4)
-0.0034 (3)
-0.0013 (4)
0.0210 (5)
0.0208 (5)
0.0183 (5)
-0.0113 (4)
-0.0039 (4)
0.0005 (4)
0.0256 (5)
0.0209 (5)
0.0207 (5)
-0.0116 (4)
-0.0055 (4)
0.0030 (4)
0.0251 (5)
0.0198 (5)
0.0212 (5)
-0.0081 (4)
-0.0082 (4)
0.0036 (4)
0.0195 (5)
0.0165 (5)
0.0198 (5)
-0.0061 (4)
-0.0069 (4)
0.0003 (4)
0.0204 (5)
0.0195 (5)
0.0263 (6)
-0.0055 (4)
-0.0103 (4)
0.0010 (4)
0.0166 (5)
0.0205 (5)
0.0291 (6)
-0.0063 (4)
-0.0082 (4)
-0.0007 (4)
0.0155 (4)
0.0169 (5)
0.0238 (5)
-0.0065 (4)
-0.0046 (4)
-0.0005 (4)
0.0146 (4)
0.0144 (4)
0.0171 (5)
-0.0055 (3)
-0.0029 (3)
-0.0021 (4)
0.0161 (4)
0.0151 (4)
0.0167 (5)
-0.0061 (3)
-0.0040 (3)
-0.0017 (4)
[TableWrap ID: d1e2492]
1.8072 (12)
1.3939 (16)
1.8318 (12)
1.4066 (13)
1.3927 (18)
1.2209 (13)
1.3966 (19)
1.3608 (15)
1.3789 (18)
1.4317 (19)
1.3657 (14)
1.4256 (15)
1.4689 (14)
1.4737 (14)
1.4783 (14)
1.3985 (15)
1.4552 (15)
1.4018 (15)
1.4805 (14)
1.3847 (17)
1.4879 (14)
1.5257 (15)
1.3941 (16)
1.3943 (16)
1.3499 (16)
1.3953 (16)
1.4971 (15)
1.5219 (15)
1.5300 (14)
1.5549 (14)
1.5645 (15)
1.3768 (15)
1.4159 (15)
1.5115 (15)
1.4237 (17)
1.5336 (16)
1.3785 (17)
1.5352 (15)
1.4233 (16)
1.4077 (16)
1.4199 (16)
1.3806 (17)
1.5169 (15)
1.6150 (14)
1.4204 (17)
1.5071 (15)
1.4629 (15)
1.3738 (15)
1.4005 (16)
1.4111 (15)
1.4072 (17)
C8—S1—C9
C15—C14—C13
122.04 (11)
C11—O1—H1O1
103.5 (14)
C15—C14—H14A
C16—O3—C19
117.38 (11)
C13—C14—H14A
C23—O4—C26
116.72 (10)
C16—C15—C14
119.42 (11)
C5—N1—C1
108.80 (8)
C16—C15—H15A
C5—N1—C11
103.25 (8)
C14—C15—H15A
C1—N1—C11
115.53 (9)
O3—C16—C15
125.09 (12)
C9—N2—C10
119.67 (10)
O3—C16—C17
115.42 (12)
C9—N2—C7
110.77 (8)
C15—C16—C17
119.49 (11)
C10—N2—C7
110.49 (8)
C18—C17—C16
120.48 (12)
N1—C1—C2
115.45 (9)
C18—C17—H17A
N1—C1—H1A
C16—C17—H17A
C2—C1—H1A
C17—C18—C13
121.44 (11)
N1—C1—H1B
C17—C18—H18A
C2—C1—H1B
C13—C18—H18A
H1A—C1—H1B
O3—C19—H19A
C12—C2—C3
115.93 (10)
O3—C19—H19B
C12—C2—C1
125.44 (10)
H19A—C19—H19B
C3—C2—C1
118.37 (9)
O3—C19—H19C
O2—C3—C2
123.17 (10)
H19A—C19—H19C
O2—C3—C4
121.64 (10)
H19B—C19—H19C
C2—C3—C4
115.15 (9)
C25—C20—C21
117.17 (10)
C3—C4—C6
114.65 (8)
C25—C20—C6
123.15 (10)
C3—C4—C5
107.25 (8)
C21—C20—C6
119.67 (10)
C6—C4—C5
117.84 (9)
C22—C21—C20
121.30 (10)
C3—C4—C10
110.70 (9)
C22—C21—H21A
C6—C4—C10
104.10 (8)
C20—C21—H21A
C5—C4—C10
101.35 (8)
C21—C22—C23
120.42 (11)
N1—C5—C4
103.40 (8)
C21—C22—H22A
N1—C5—H5A
C23—C22—H22A
C4—C5—H5A
O4—C23—C22
115.36 (10)
N1—C5—H5B
O4—C23—C24
124.82 (10)
C4—C5—H5B
C22—C23—C24
119.81 (10)
H5A—C5—H5B
C23—C24—C25
118.84 (10)
C20—C6—C4
117.40 (9)
C23—C24—H24A
C20—C6—C7
114.59 (9)
C25—C24—H24A
C4—C6—C7
102.88 (8)
C24—C25—C20
122.46 (10)
C20—C6—H6A
C24—C25—H25A
C4—C6—H6A
C20—C25—H25A
C7—C6—H6A
O4—C26—H26A
N2—C7—C6
105.66 (8)
O4—C26—H26B
N2—C7—C8
108.84 (9)
H26A—C26—H26B
C6—C7—C8
113.73 (9)
O4—C26—H26C
N2—C7—H7A
H26A—C26—H26C
C6—C7—H7A
H26B—C26—H26C
C8—C7—H7A
C28—C27—C36
118.55 (10)
C7—C8—S1
105.83 (7)
C28—C27—C10
132.36 (10)
C7—C8—H8A
C36—C27—C10
109.08 (9)
S1—C8—H8A
C27—C28—C29
119.05 (10)
C7—C8—H8B
C27—C28—H28A
S1—C8—H8B
C29—C28—H28A
H8A—C8—H8B
C30—C29—C28
122.19 (11)
N2—C9—S1
107.06 (8)
C30—C29—H29A
N2—C9—H9A
C28—C29—H29A
S1—C9—H9A
C29—C30—C31
120.14 (11)
N2—C9—H9B
C29—C30—H30A
S1—C9—H9B
C31—C30—H30A
H9A—C9—H9B
C36—C31—C32
116.57 (10)
N2—C10—C27
116.57 (9)
C36—C31—C30
116.52 (10)
N2—C10—C4
103.90 (8)
C32—C31—C30
126.90 (11)
C27—C10—C4
118.45 (9)
C33—C32—C31
120.32 (11)
N2—C10—C11
110.50 (8)
C33—C32—H32A
C27—C10—C11
103.54 (8)
C31—C32—H32A
C4—C10—C11
103.06 (8)
C32—C33—C34
122.12 (10)
O1—C11—N1
108.47 (9)
C32—C33—H33A
O1—C11—C35
112.32 (9)
C34—C33—H33A
N1—C11—C35
114.67 (9)
C35—C34—C33
118.58 (11)
O1—C11—C10
110.43 (8)
C35—C34—H34A
N1—C11—C10
105.60 (8)
C33—C34—H34A
C35—C11—C10
105.07 (8)
C34—C35—C36
119.45 (10)
C2—C12—C13
129.67 (10)
C34—C35—C11
131.91 (10)
C2—C12—H12A
C36—C35—C11
108.64 (9)
C13—C12—H12A
C31—C36—C35
122.96 (10)
C14—C13—C18
117.06 (11)
C31—C36—C27
123.53 (10)
C14—C13—C12
125.30 (11)
C35—C36—C27
113.51 (10)
C18—C13—C12
117.63 (10)
C5—N1—C1—C2
47.19 (12)
C3—C2—C12—C13
172.17 (11)
C11—N1—C1—C2
-68.33 (12)
C1—C2—C12—C13
N1—C1—C2—C12
156.00 (11)
C2—C12—C13—C14
N1—C1—C2—C3
-17.89 (14)
C2—C12—C13—C18
-153.53 (13)
C12—C2—C3—O2
20.91 (17)
C18—C13—C14—C15
C1—C2—C3—O2
-164.63 (11)
C12—C13—C14—C15
-176.01 (11)
C12—C2—C3—C4
-156.99 (10)
C13—C14—C15—C16
-0.56 (18)
C1—C2—C3—C4
17.47 (14)
C19—O3—C16—C15
O2—C3—C4—C6
C19—O3—C16—C17
168.17 (13)
C2—C3—C4—C6
-176.76 (9)
C14—C15—C16—O3
178.80 (12)
O2—C3—C4—C5
138.19 (11)
C14—C15—C16—C17
-1.47 (19)
C2—C3—C4—C5
-43.87 (12)
O3—C16—C17—C18
-178.89 (13)
O2—C3—C4—C10
-112.08 (12)
C15—C16—C17—C18
C2—C3—C4—C10
65.86 (11)
C16—C17—C18—C13
C1—N1—C5—C4
-74.32 (10)
C14—C13—C18—C17
-2.74 (19)
C11—N1—C5—C4
48.90 (10)
C12—C13—C18—C17
175.99 (12)
C3—C4—C5—N1
72.44 (10)
C4—C6—C20—C25
77.87 (14)
C6—C4—C5—N1
-156.42 (9)
C7—C6—C20—C25
-43.01 (14)
C10—C4—C5—N1
-43.66 (10)
C4—C6—C20—C21
-103.47 (12)
C3—C4—C6—C20
75.97 (12)
C7—C6—C20—C21
135.65 (11)
C5—C4—C6—C20
-51.72 (13)
C25—C20—C21—C22
C10—C4—C6—C20
-162.95 (9)
C6—C20—C21—C22
-178.61 (11)
C3—C4—C6—C7
-157.21 (9)
C20—C21—C22—C23
C5—C4—C6—C7
75.10 (11)
C26—O4—C23—C22
179.62 (11)
C10—C4—C6—C7
-36.13 (10)
C26—O4—C23—C24
C9—N2—C7—C6
123.03 (10)
C21—C22—C23—O4
-179.83 (12)
C10—N2—C7—C6
-11.96 (11)
C21—C22—C23—C24
-0.76 (19)
C9—N2—C7—C8
O4—C23—C24—C25
179.52 (11)
C10—N2—C7—C8
-134.45 (9)
C22—C23—C24—C25
C20—C6—C7—N2
158.44 (8)
C23—C24—C25—C20
C4—C6—C7—N2
29.85 (10)
C21—C20—C25—C24
-0.34 (17)
C20—C6—C7—C8
-82.24 (11)
C6—C20—C25—C24
178.34 (10)
C4—C6—C7—C8
149.17 (9)
N2—C10—C27—C28
-60.95 (16)
N2—C7—C8—S1
29.46 (10)
C4—C10—C27—C28
64.25 (16)
C6—C7—C8—S1
-88.03 (10)
C11—C10—C27—C28
177.51 (12)
C9—S1—C8—C7
-39.36 (8)
N2—C10—C27—C36
117.99 (10)
C10—N2—C9—S1
100.24 (10)
C4—C10—C27—C36
-116.81 (10)
C7—N2—C9—S1
-30.08 (11)
C11—C10—C27—C36
-3.56 (11)
C8—S1—C9—N2
C36—C27—C28—C29
-1.56 (17)
C9—N2—C10—C27
-8.80 (14)
C10—C27—C28—C29
177.29 (12)
C7—N2—C10—C27
121.64 (10)
C27—C28—C29—C30
C9—N2—C10—C4
-141.06 (9)
C28—C29—C30—C31
C7—N2—C10—C4
-10.62 (11)
C29—C30—C31—C36
-0.86 (18)
C9—N2—C10—C11
109.00 (10)
C29—C30—C31—C32
179.89 (13)
C7—N2—C10—C11
-120.56 (9)
C36—C31—C32—C33
C3—C4—C10—N2
152.82 (8)
C30—C31—C32—C33
179.46 (12)
C6—C4—C10—N2
29.13 (10)
C31—C32—C33—C34
C5—C4—C10—N2
-93.66 (9)
C32—C33—C34—C35
-0.56 (19)
C3—C4—C10—C27
21.66 (12)
C33—C34—C35—C36
C6—C4—C10—C27
-102.03 (10)
C33—C34—C35—C11
179.41 (11)
C5—C4—C10—C27
135.18 (9)
O1—C11—C35—C34
57.75 (16)
C3—C4—C10—C11
-91.86 (9)
N1—C11—C35—C34
-66.69 (16)
C6—C4—C10—C11
144.45 (8)
C10—C11—C35—C34
177.83 (12)
C5—C4—C10—C11
21.66 (10)
O1—C11—C35—C36
-123.06 (10)
C5—N1—C11—O1
N1—C11—C35—C36
112.51 (10)
C1—N1—C11—O1
-156.69 (8)
C10—C11—C35—C36
-2.97 (11)
C5—N1—C11—C35
-148.89 (9)
C32—C31—C36—C35
-0.47 (17)
C1—N1—C11—C35
-30.25 (12)
C30—C31—C36—C35
-179.81 (11)
C5—N1—C11—C10
-33.72 (10)
C32—C31—C36—C27
179.65 (11)
C1—N1—C11—C10
84.92 (10)
C30—C31—C36—C27
N2—C10—C11—O1
-0.31 (12)
C34—C35—C36—C31
C27—C10—C11—O1
125.23 (9)
C11—C35—C36—C31
-179.08 (10)
C4—C10—C11—O1
-110.79 (9)
C34—C35—C36—C27
-179.88 (10)
N2—C10—C11—N1
116.76 (9)
C11—C35—C36—C27
C27—C10—C11—N1
-117.70 (9)
C28—C27—C36—C31
C4—C10—C11—N1
C10—C27—C36—C31
-178.19 (10)
N2—C10—C11—C35
-121.64 (9)
C28—C27—C36—C35
-178.98 (10)
C27—C10—C11—C35
C10—C27—C36—C35
C4—C10—C11—C35
127.88 (9)
[TableWrap ID: d1e4340]
Cg7 and Cg9
centroids of the C20–C25 and C31–C36 rings, respectively.
[TableWrap ID: d1e4344]
D—H···A
D—H···A
O1—H1O1···N2
2.6253 (14)
133.3 (19)
C24—H24A···N1i
3.4447 (15)
C26—H26C···O1i
3.4078 (17)
C19—H19B···Cg7ii
3.4652 (18)
C26—H26B···Cg7iii
3.7720 (14)
C9—H9B···Cg9iv
3.8211 (14)
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