Information card for entry 2236315

Structure parameters

• Chemical name: Benzyl 2-benzyl-4-[(3a<i>S</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a- octahydro-1<i>H</i>-isoindol-2-yl]-4-oxobutanoate
• Formula: C26 H31 N O3
• Calculated formula: C26 H31 N O3
• SMILES: O=C(N1C[C@@H]2CCCC[C@@H]2C1)C[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
• Title of publication: Benzyl 2-benzyl-4-[(3a<i>S</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-isoindol-2-yl]-4-oxobutanoate
• Authors of publication: Shang, Zhenhua; Xu, Longpeng; Zheng, Ligang; Zhang, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2853
• a: 5.8542 ± 0.0012 Å
• b: 9.0365 ± 0.0018 Å
• c: 11.352 ± 0.002 Å
• α: 108.59 ± 0.03°
• β: 93.94 ± 0.03°
• γ: 101.23 ± 0.03°
• Cell volume: 552.8 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes