Information card for entry 2214410

Structure parameters

• Chemical name: Benzyl 2-{[2-(tert-butoxycarbonylamino)-4-methylpentanoyl]methylamino}- 4-methylpentanoate
• Formula: C25 H40 N2 O5
• Calculated formula: C25 H40 N2 O5
• SMILES: O(Cc1ccccc1)C(=O)[C@@H](N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C
• Title of publication: Benzyl 2-{[2-(<i>tert</i>-butoxycarbonylamino)-4-methylpentanoyl]methylamino}-4-methylpentanoate
• Authors of publication: Xiao-Jian Liao; Wen-Jie Xu; Shi-Hai Xu; Fang-Fang Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3313 - o3313
• a: 9.94 ± 0.0012 Å
• b: 14.9395 ± 0.0018 Å
• c: 17.876 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2654.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes