Information card for entry 2239297

Structure parameters

• Chemical name: 2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid
• Formula: C14 H18 Br N O4
• Calculated formula: C14 H18 Br N O4
• SMILES: Brc1ccc([C@H](CN(=O)=O)[C@@H](C(=O)O)CCCC)cc1.Brc1ccc([C@@H](CN(=O)=O)[C@H](C(=O)O)CCCC)cc1
• Title of publication: 2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid
• Authors of publication: Zhang, Yanpeng; Zhang, Can; Xia, Ai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o518
• a: 7.2825 ± 0.0011 Å
• b: 8.785 ± 0.0013 Å
• c: 13.026 ± 0.002 Å
• α: 107.882 ± 0.003°
• β: 93.156 ± 0.003°
• γ: 101.555 ± 0.003°
• Cell volume: 770.9 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes