Information card for entry 8107062

Structure parameters

• Formula: C13 H15 Br O4
• Calculated formula: C13 H15 Br O4
• Title of publication: Crystal structure of 2-(4-Bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylic acid, C13H15BrO4
• Authors of publication: Jia, Guo-Kai; Yuan, Lin; Zhang, Min; Yuan, Xian-You
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 959 - 960
• a: 12.872 ± 0.004 Å
• b: 8.311 ± 0.002 Å
• c: 24.598 ± 0.007 Å
• α: 90°
• β: 92.556 ± 0.003°
• γ: 90°
• Cell volume: 2628.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0454
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No