Information card for entry 2203378

Structure parameters

• Chemical name: 2'-(4-Bromobenzoyl)acenaphthene-1-spiro-3'-pyrrolizidine-1'-spiro-3''- indole-2,2''(1H,3''H)-dione monohydrate
• Formula: C32 H25 Br N2 O4
• Calculated formula: C32 H25 Br N2 O4
• SMILES: Brc1ccc(C(=O)[C@@H]2[C@]3(N4[C@H]([C@]52C(=O)Nc2ccccc52)CCC4)c2cccc4cccc(c24)C3=O)cc1.O.Brc1ccc(C(=O)[C@H]2[C@@]3(N4[C@@H]([C@@]52C(=O)Nc2ccccc52)CCC4)c2cccc4cccc(c24)C3=O)cc1.O
• Title of publication: 2'-(4-Bromobenzoyl)acenaphthene-1-spiro-3'-pyrrolizidine-1'-spiro-3''-indole-2,2''(1<i>H</i>,3''<i>H</i>)-dione monohydrate
• Authors of publication: Govind, M. M.; Selvanayagam, S.; Velmurugan, D.; Ravikumar, K.; Suresh Babu, A. R.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o604 - o606
• a: 9.4878 ± 0.0008 Å
• b: 22.4857 ± 0.0018 Å
• c: 12.6805 ± 0.001 Å
• α: 90°
• β: 101.5 ± 0.002°
• γ: 90°
• Cell volume: 2650.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes