Information card for entry 2237443

Structure parameters

• Chemical name: (2<i>S</i>,4<i>R</i>)-2-[(1<i>R</i>)-1-(4-Bromophenyl)-2-nitroethyl]- 4-ethylcyclohexanone
• Formula: C16 H20 Br N O3
• Calculated formula: C16 H20 Br N O3
• SMILES: [C@@H]([C@H]1C(=O)CC[C@H](C1)CC)(c1ccc(cc1)Br)CN(=O)=O
• Title of publication: (2<i>S</i>,4<i>R</i>)-2-[(1<i>R</i>)-1-(4-Bromophenyl)-2-nitroethyl]-4-ethylcyclohexanone
• Authors of publication: Zhang, Chi-Xiao; Zhang, Yan-Peng; Xia, Ai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o263
• a: 5.6434 ± 0.0004 Å
• b: 9.2179 ± 0.0006 Å
• c: 16.5472 ± 0.0009 Å
• α: 90°
• β: 101.782 ± 0.003°
• γ: 90°
• Cell volume: 842.65 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes