Information card for entry 2220891

Structure parameters

• Chemical name: (1<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-6-(4-Bromophenyl)-5-\ nitrobicyclo[2.2.2]octan-2-one
• Formula: C14 H14 Br N O3
• Calculated formula: C14 H14 Br N O3
• SMILES: Brc1ccc([C@@H]2[C@@H](N(=O)=O)[C@@H]3CC(=O)[C@H]2CC3)cc1
• Title of publication: (1<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>)-6-(4-Bromophenyl)-5-nitrobicyclo[2.2.2]octan-2-one
• Authors of publication: Xia, Aibao; Tang, Jie; Wang, Yifeng; Jiang, Junrong; Luo, Shuping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o326
• a: 6.4675 ± 0.0008 Å
• b: 10.0007 ± 0.0013 Å
• c: 20.108 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.6 ± 0.3 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: 0.0495
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes