Information card for entry 2234240

Structure parameters

• Chemical name: 7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthene-1,5'- pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione
• Formula: C31 H23 N O2 S
• Calculated formula: C31 H23 N O2 S
• SMILES: S1C[C@@H]2N([C@@]3(C(=O)c4cccc5cccc3c45)[C@@]3(Cc4ccccc4C3=O)[C@H]2c2ccccc2)C1.S1C[C@H]2N([C@]3(C(=O)c4cccc5cccc3c45)[C@]3(Cc4ccccc4C3=O)[C@@H]2c2ccccc2)C1
• Title of publication: 7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione
• Authors of publication: Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1265 - o1266
• a: 8.4054 ± 0.0001 Å
• b: 11.3716 ± 0.0001 Å
• c: 23.5194 ± 0.0002 Å
• α: 90°
• β: 92.259 ± 0.001°
• γ: 90°
• Cell volume: 2246.3 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1237
• 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: No
• Has Fobs: Yes