Information card for entry 2003965

Structure parameters

• Chemical name: 5a-p-Tolyl-5a,5b,6,7,8,9,9a,11-octahydroisoindolo [2,1-a]- benzimidazol-10-one
• Formula: C21 H22 N2 O
• Calculated formula: C21 H22 N2 O
• SMILES: O=C1N2[C@](Nc3ccccc23)([C@@H]2CCCC[C@H]12)c1ccc(cc1)C.O=C1N2[C@@](Nc3ccccc23)([C@H]2CCCC[C@@H]12)c1ccc(cc1)C
• Title of publication: 5a-<i>p</i>-Methylphenyl-5a,5b,6,7,8,9,9a,10-octahydro-5<i>H</i>-isoindolo[2,1-<i>a</i>]benzimidazol-10-one
• Authors of publication: Sillanpää, R.; Csende, F.; Stájer, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2169 - 2171
• a: 9.845 ± 0.003 Å
• b: 12.445 ± 0.002 Å
• c: 14.0154 ± 0.0013 Å
• α: 90°
• β: 92.154 ± 0.012°
• γ: 90°
• Cell volume: 1716 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1107
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1164
• Weighted residual factors for significantly intense reflections: 0.0913
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No