Information card for entry 2241895

Structure parameters

• Chemical name: 2'-Benzoyl-1'-(4-methylphenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one
• Formula: C28 H26 N2 O2
• Calculated formula: C28 H26 N2 O2
• SMILES: O=C1Nc2c([C@@]31N1CCC[C@H]1[C@@H]([C@H]3C(=O)c1ccccc1)c1ccc(cc1)C)cccc2.O=C1Nc2c([C@]31N1CCC[C@@H]1[C@H]([C@@H]3C(=O)c1ccccc1)c1ccc(cc1)C)cccc2
• 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: 36.03 ± 0.002 Å
• b: 24.2248 ± 0.0016 Å
• c: 10.1301 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8841.7 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No