Information card for entry 2219288

Structure parameters

• Chemical name: 1-[2-Oxo-1'-phenyl-2',3',5',6',7',7a'-hexahydroindoline-3-spiro- 3'-1'<i>H</i>-pyrrolizin-2'-yl]-3-phenylprop-2-en-1-one
• Formula: C29 H26 N2 O2
• Calculated formula: C29 H26 N2 O2
• SMILES: O=C([C@H]1[C@H](c2ccccc2)[C@@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2)/C=C\c1ccccc1.O=C([C@@H]1[C@@H](c2ccccc2)[C@H]2N([C@]31C(=O)Nc1c3cccc1)CCC2)/C=C\c1ccccc1
• Title of publication: 1-[2-Oxo-1'-phenyl-2',3',5',6',7',7a'-hexahydroindoline-3-spiro-3'-1'<i>H</i>-pyrrolizin-2'-yl]-3-phenylprop-2-en-1-one
• Authors of publication: Nirmala, S.; Murugan, R.; Kamala, E. Theboral Sugi; Sudha, L.; Sriman Narayanan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1817
• a: 8.421 ± 0.0002 Å
• b: 11.8895 ± 0.0003 Å
• c: 12.5121 ± 0.0003 Å
• α: 95.662 ± 0.001°
• β: 105.071 ± 0.001°
• γ: 105.815 ± 0.001°
• Cell volume: 1144.31 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes