Information card for entry 2235748

Structure parameters

• Chemical name: {1'-Phenyl-1',2',5',6',7',7a'-hexahydrospiro[indeno[1,2-<i>b</i>]quinoxaline- 11,3'-pyrrolizin]-2'-yl}(<i>p</i>-tolyl)methanone
• Formula: C35 H29 N3 O
• Calculated formula: C35 H29 N3 O
• SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]2N([C@]31c1nc4ccccc4nc1c1c3cccc1)CCC2.Cc1ccc(cc1)C(=O)[C@H]1[C@H](c2ccccc2)[C@@H]2N([C@@]31c1nc4ccccc4nc1c1c3cccc1)CCC2
• Title of publication: {1'-Phenyl-1',2',5',6',7',7a'-hexahydrospiro[indeno[1,2-<i>b</i>]quinoxaline-11,3'-pyrrolizin]-2'-yl}(<i>p</i>-tolyl)methanone
• Authors of publication: Srinivasan, T.; Suhitha, S.; Purushothaman, S.; Raghunathan, R.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2469
• a: 16.4102 ± 0.0006 Å
• b: 16.4371 ± 0.0006 Å
• c: 20.0648 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5412.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes