Information card for entry 2219995

Structure parameters

• Chemical name: <i>N</i>-{<i>N</i>-[<i>N</i>-(1,1-Dimethylethoxycarbonyl)-L-leucyl]- <i>N</i>-methyl-L-leucyl}-<i>N</i>-methyl-L-leucine benzyl ester
• Formula: C32 H53 N3 O6
• Calculated formula: C32 H53 N3 O6
• SMILES: c1ccccc1COC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• Title of publication: <i>N</i>-{<i>N</i>-[<i>N</i>-(1,1-Dimethylethoxycarbonyl)-<small>L</small>-leucyl]-<i>N</i>-methyl-<small>L</small>-leucyl}-<i>N</i>-methyl-<small>L</small>-leucine benzyl ester
• Authors of publication: Xu, Wen Jie; Liao, Xiao Jian; Diao, Jian Zhong; Zhou, Lei; Xu, Shi Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2178
• a: 13.9784 ± 0.0003 Å
• b: 13.9784 ± 0.0003 Å
• c: 30.4763 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5157.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes