Information card for entry 8107147

Structure parameters

• Formula: C13 H15 Br O4
• Calculated formula: C13 H15 Br O4
• SMILES: Brc1c(cccc1)[C@H]1OC[C@@](C(=O)O)(CC)CO1
• Title of publication: Crystal structure of 2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylic acid, C13H15BrO4
• Authors of publication: Yuan, Lin; Yuan, Xian-You; Li, Zhong-Yan; Zhang, Min
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1209 - 1210
• a: 15.894 ± 0.003 Å
• b: 7.6064 ± 0.0016 Å
• c: 21.571 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2607.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No