Information card for entry 2224327

Structure parameters

• Chemical name: Methyl 9-<i>p</i>-tolyl-8a,9,9a,10,11,12,13,14a-octahydro- 8<i>H</i>-benzo[<i>f</i>]chromeno[3,4-<i>b</i>]indolizine-8a-carboxylate
• Formula: C28 H29 N O3
• Calculated formula: C28 H29 N O3
• SMILES: c1cccc2ccc3c(c12)[C@@H]1[C@](CO3)([C@@H]([C@@H]2CCCCN12)c1ccc(cc1)C)C(=O)OC.c1cccc2ccc3c(c12)[C@H]1[C@@](CO3)([C@H]([C@H]2CCCCN12)c1ccc(cc1)C)C(=O)OC
• Title of publication: Methyl 9-<i>p</i>-tolyl-8a,9,9a,10,11,12,13,14a-octahydro-8<i>H</i>-benzo[<i>f</i>]chromeno[3,4-<i>b</i>]indolizine-8a-carboxylate
• Authors of publication: Gunasekaran, B.; Kathiravan, S.; Raghunathan, R.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3188
• a: 11.4842 ± 0.0009 Å
• b: 23.0129 ± 0.0014 Å
• c: 9.1642 ± 0.0005 Å
• α: 90°
• β: 112.725 ± 0.002°
• γ: 90°
• Cell volume: 2233.9 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes