Information card for entry 2223343

Structure parameters

• Chemical name: (1<i>R</i>,3<i>S</i>)-Methyl 3-[(<i>S</i>)-2- (hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-2,2- dimethylcyclopropanecarboxylate
• Formula: C25 H31 N O3
• Calculated formula: C25 H31 N O3
• SMILES: COC(=O)[C@@H]1[C@@H](C1(C)C)CN1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O
• Title of publication: (1<i>R</i>,3<i>S</i>)-Methyl 3-[(<i>S</i>)-2-(hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-2,2-dimethylcyclopropanecarboxylate
• Authors of publication: Wang, Bo; Ye, Nengsheng; Li, Zhiyuan; Zhong, Jiangchun; Hou, Shicong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2474
• a: 34.736 ± 0.007 Å
• b: 17.729 ± 0.004 Å
• c: 11.013 ± 0.002 Å
• α: 90°
• β: 97.62 ± 0.03°
• γ: 90°
• Cell volume: 6722 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes