Information card for entry 2237294

Structure parameters

• Chemical name: (1<i>S</i>,3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-Ethyl 1-benzyl-2-(4-methoxybenzyl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1<i>H</i>-isoindole-4-carboxylate dichloromethane monosolvate
• Formula: C29 H35 Cl2 N O4
• Calculated formula: C29 H35 Cl2 N O4
• SMILES: ClCCl.O(C)c1ccc(cc1)CN1[C@@H](Cc2ccccc2)[C@H]2[C@H](C1=O)[C@H](CC(=C2C)C)C(=O)OCC
• Title of publication: (1<i>S</i>,3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-Ethyl 1-benzyl-2-(4-methoxybenzyl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1<i>H</i>-isoindole-4-carboxylate dichloromethane monosolvate
• Authors of publication: Lin, Benguo; Wu, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o316
• a: 9.6864 ± 0.0005 Å
• b: 15.5706 ± 0.0008 Å
• c: 9.746 ± 0.0006 Å
• α: 90°
• β: 109.221 ± 0.007°
• γ: 90°
• Cell volume: 1387.98 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes