Information card for entry 2211317

Structure parameters

• Chemical name: 1'-Methyl-3',5''-diphenyl-5'',6'',7'',8'',9'',10'',11''1H-indole-3-spiro- 2'-pyrrolidine-4'-spiro-2''-cycloocteno[1,2-d]thiazolo[3,2-a]pyrimidine- 2,3''-dione
• Formula: C35 H34 N4 O2 S
• Calculated formula: C35 H34 N4 O2 S
• SMILES: S1[C@]2([C@H](CN([C@@]32c2ccccc2NC3=O)C)c2ccccc2)C(=O)N2C1=NC1=C([C@H]2c2ccccc2)CCCCCC1.S1[C@@]2([C@@H](CN([C@]32c2ccccc2NC3=O)C)c2ccccc2)C(=O)N2C1=NC1=C([C@@H]2c2ccccc2)CCCCCC1
• Title of publication: 1'-Methyl-3',5''-diphenyl-6'',7'',8'',9'',10'',11''-hexahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-4'-spiro-2''-5''<i>H</i>-cycloocteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''(3<i>H</i>,2''<i>H</i>)-dione
• Authors of publication: S. Selvanayagam; B. Priyalakshmi; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5554 - o5556
• a: 10.6368 ± 0.0008 Å
• b: 12.1783 ± 0.0009 Å
• c: 13.1467 ± 0.001 Å
• α: 95.259 ± 0.001°
• β: 109.133 ± 0.001°
• γ: 108.604 ± 0.001°
• Cell volume: 1487.79 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes