Information card for entry 2215310

Structure parameters

• Chemical name: (1S,2S,3S)-N-(2-(4-Chlorophenyl)-1-{N-[2-methyl-1-(N- methylcarbamoyl)propyl]carbamoyl}-3-phenylcyclopropyl)benzamide
• Formula: C29 H30 Cl N3 O3
• Calculated formula: C29 H30 Cl N3 O3
• SMILES: Clc1ccc([C@H]2[C@@](NC(=O)c3ccccc3)([C@@H]2c2ccccc2)C(=O)N[C@H](C(=O)NC)C(C)C)cc1
• Title of publication: (1<i>S</i>,2<i>S</i>,3<i>S</i>)-<i>N</i>-(2-(4-Chlorophenyl)-1-{<i>N</i>-[2-methyl-1-(<i>N</i>-methylcarbamoyl)propyl]carbamoyl}-3-phenylcyclopropyl)benzamide
• Authors of publication: Wan-Yun Huang; Gui-Fa Su; Cheng-Xue Pan; Zi-Lu Chen; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3743 - o3743
• a: 10.8821 ± 0.0019 Å
• b: 9.5688 ± 0.0016 Å
• c: 12.952 ± 0.002 Å
• α: 90°
• β: 95.754 ± 0.004°
• γ: 90°
• Cell volume: 1341.9 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes