Information card for entry 2226228

Structure parameters

• Chemical name: (3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7- (4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one
• Formula: C28 H26 N2 O4
• Calculated formula: C28 H26 N2 O4
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(cc3)N(=O)=O)[C@@H](c3ccccc3)C=C[C@H]2CN1Cc1ccc(OC)cc1.O=C1[C@H]2[C@H](c3ccc(cc3)N(=O)=O)[C@H](c3ccccc3)C=C[C@@H]2CN1Cc1ccc(OC)cc1
• Title of publication: (3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,7a<i>R</i>*)-2-(4-Methoxybenzyl)-7-(4-nitrophenyl)-6-phenyl-3a,6,7,7a-tetrahydroisoindolin-1-one
• Authors of publication: Zhao, Jian; Wu, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1387
• a: 5.4369 ± 0.0004 Å
• b: 12.2662 ± 0.0007 Å
• c: 18.149 ± 0.001 Å
• α: 79.633 ± 0.001°
• β: 84.036 ± 0.002°
• γ: 80.325 ± 0.002°
• Cell volume: 1170.27 ± 0.13 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0749
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes