Information card for entry 2232955

Structure parameters

• Chemical name: (2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]- 3-phenylpentan-1-one
• Formula: C25 H24 Cl N O3
• Calculated formula: C25 H24 Cl N O3
• SMILES: Clc1ccc(cc1)C(=O)[C@H]([C@H](c1ccccc1)CC)[C@@H](c1ccccc1)CN(=O)=O
• Title of publication: (2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]-3-phenylpentan-1-one
• Authors of publication: Duo, De-Long; Ni, Cheng-Yan; Wen, Qing-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3495
• a: 8.47 ± 0.0001 Å
• b: 13.1515 ± 0.0002 Å
• c: 20.706 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2306.51 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes