Information card for entry 2231008

Structure parameters

• Chemical name: (<i>S</i>)-2-[(<i>S</i>,<i>Z</i>)-3-Bromo-1-nitro-4-phenylbut-3-en- 2-yl]cyclohexanone
• Formula: C16 H18 Br N O3
• Calculated formula: C16 H18 Br N O3
• SMILES: BrC(=C\c1ccccc1)/[C@@H]([C@@H]1CCCCC1=O)CN(=O)=O
• Title of publication: (<i>S</i>)-2-[(<i>S</i>,<i>Z</i>)-3-Bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexanone
• Authors of publication: Wu, Chao; Zhao, Long; Xia, Ai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1939
• a: 8.0091 ± 0.0003 Å
• b: 12.2395 ± 0.0006 Å
• c: 16.3039 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.23 ± 0.12 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: 0.0861
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.1136
• 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