Information card for entry 2241896

Structure parameters

• Chemical name: 2'-(4-Bromobenzoyl)-1'-(2-chlorophenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one
• Formula: C27 H22 Br Cl N2 O2
• Calculated formula: C27 H22 Br Cl N2 O2
• SMILES: Brc1ccc(C(=O)[C@H]2[C@@]3(N4CCC[C@H]4[C@@H]2c2ccccc2Cl)C(=O)Nc2c3cccc2)cc1.Brc1ccc(C(=O)[C@@H]2[C@]3(N4CCC[C@@H]4[C@H]2c2ccccc2Cl)C(=O)Nc2c3cccc2)cc1
• Title of publication: Crystal structures of 2'-benzoyl-1'-(4-methylphenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one and 2'-(4-bromobenzoyl)-1'-(2-chlorophenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one
• Authors of publication: Chandrarekha, M.; Srinivasan, N.; Kottala Vijaya, P.; Siva, A.; Krishnakumar, R. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1637 - 1641
• a: 10.728 ± 0.0004 Å
• b: 9.7793 ± 0.0004 Å
• c: 22.6746 ± 0.0009 Å
• α: 90°
• β: 98.972 ± 0.001°
• γ: 90°
• Cell volume: 2349.74 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No