Information card for entry 2218635

Structure parameters

• Chemical name: (1<i>S</i>,3<i>S</i>,4<i>S</i>)-<i>tert</i>-Butyl N-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamido)pentyl]carbamate
• Formula: C29 H35 N3 O4
• Calculated formula: C29 H35 N3 O4
• SMILES: N([C@H]([C@@H](O)C[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1)C(=O)c1ncccc1
• Title of publication: (1<i>S</i>,3<i>S</i>,4<i>S</i>)-<i>tert</i>-Butyl <i>N</i>-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamido)pentyl]carbamate
• Authors of publication: Zheng, Jian-Feng; Huang, Su-Yu; Guo, Jian-Nan; Zhang, Yu; Jin, Li-Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1362
• a: 11.7573 ± 0.0012 Å
• b: 15.9783 ± 0.0018 Å
• c: 15.0881 ± 0.0015 Å
• α: 90°
• β: 103.787 ± 0.009°
• γ: 90°
• Cell volume: 2752.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0969
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes