Information card for entry 2206072

Structure parameters

• 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
• 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 ų
• 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