Information card for entry 8107146

Structure parameters

• Formula: C12 H14 Br O4
• Calculated formula: C12 H13 Br O4
• Title of publication: Crystal structure of 2-(2-bromophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid, C12H13BrO4
• Authors of publication: Jia, Guo-Kai; Yuan, Lin; Zhang, Min; Yuan, Xian-You; Liu, Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1207 - 1208
• a: 9.599 ± 0.002 Å
• b: 14.399 ± 0.003 Å
• c: 9.2361 ± 0.0019 Å
• α: 90°
• β: 100.182 ± 0.002°
• γ: 90°
• Cell volume: 1256.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No