Information card for entry 2234098

Structure parameters

• Chemical name: (2<i>S</i>,4<i>S</i>)-2-[(<i>S</i>,<i>E</i>)-2-Bromo-1-nitromethyl- 3-phenylallyl]-4-methylcyclohexanone
• Formula: C17 H20 Br N O3
• Calculated formula: C17 H20 Br N O3
• SMILES: Br/C(=C/c1ccccc1)[C@@H]([C@H]1C(=O)CC[C@@H](C1)C)CN(=O)=O
• Title of publication: (2<i>S</i>,4<i>S</i>)-2-[(<i>S</i>,<i>E</i>)-2-Bromo-1-nitromethyl-3-phenylallyl]-4-methylcyclohexanone
• Authors of publication: Zhao, Long; Wu, Chao; Weng, Wen-Zeng; Yan, Chu-Xia; Xia, Ai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1253
• a: 7.0942 ± 0.0005 Å
• b: 13.792 ± 0.0011 Å
• c: 17.3108 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1693.7 ± 0.2 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.1088
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes