Information card for entry 2007557

Structure parameters

• Chemical name: (2S,3R,5S)-2-benzyl-N-(tert-butoxycarbonyl)-3-hydroxy-5-methyl- pyrrolidine
• Formula: C17 H25 N O3
• Calculated formula: C17 H25 N O3
• SMILES: O[C@H]1[C@@H](N([C@H](C1)C)C(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: (2<i>S</i>,3<i>R</i>,5<i>S</i>)-2-Benzyl-<i>N</i>-(<i>tert</i>-butoxycarbonyl)-3-hydroxy-5-methylpyrrolidine at 158K
• Authors of publication: Bats, Jan W.; Heinrich, Timo; Reggelin, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: IUC9800039
• a: 6.4346 ± 0.0012 Å
• b: 9.837 ± 0.002 Å
• c: 13.116 ± 0.002 Å
• α: 90°
• β: 90.59 ± 0.02°
• γ: 90°
• Cell volume: 830.2 ± 0.3 ų
• Cell temperature: 158 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.47
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes