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Information card for entry 2206072
Preview
Coordinates | 2206072.cif |
---|---|
Structure factors | 2206072.hkl |
Original IUCr paper | HTML |
Chemical name | 7"-Benzyl-9"-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5"-phenyl- 2",3",6",7",8",9"-hexahydro-1H-indole-3(2H)-spiro-2'-pyrrolidine-3'-spiro-2''- pyrido[4,3-d]thiazolo[3,2-a]pyrimidine-2,2''-dione acetonitrile disolvate |
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Formula | C52 H50 N8 O2 S |
Calculated formula | C52 H50 N8 O2 S |
SMILES | CN(c1ccc(cc1)[C@@H]1CN([C@@]2([C@@]31SC1=NC4=C([C@@H](N1C3=O)c1ccccc1)CN(C/C4=C\c1ccccc1)Cc1ccccc1)C(=O)Nc1c2cccc1)C)C.CC#N.CC#N.CN(c1ccc(cc1)[C@H]1CN([C@]2([C@]31SC1=NC4=C([C@H](N1C3=O)c1ccccc1)CN(C/C4=C\c1ccccc1)Cc1ccccc1)C(=O)Nc1c2cccc1)C)C.CC#N.CC#N |
Title of publication | 7''-Benzyl-9''-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5''-phenyl- 2'',3'',6'',7'',8'',9''-hexahydro-1<i>H</i>-indole-3(2<i>H</i>)-spiro-2'-pyrrolidine-3'-spiro-2''-pyrido[4,3-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,2''-dione acetonitrile disolvate |
Authors of publication | Hu, Xiao-Fen; Feng, Ya-Qing; Su, Qi; Qiao, Kang-Jian |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 6 |
Pages of publication | o1830 - o1832 |
a | 12.413 ± 0.0014 Å |
b | 13.1265 ± 0.0015 Å |
c | 15.159 ± 0.0018 Å |
α | 87.559 ± 0.002° |
β | 74.392 ± 0.002° |
γ | 77.313 ± 0.002° |
Cell volume | 2320.5 ± 0.5 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0978 |
Residual factor for significantly intense reflections | 0.0534 |
Weighted residual factors for all reflections included in the refinement | 0.1573 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2206072.html
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