Information card for entry 2235446

Structure parameters

• Chemical name: 2-(2-Chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
• Formula: C12 H13 Cl O4
• Calculated formula: C12 H13 Cl O4
• SMILES: Clc1ccccc1C1OCC(CO1)(C(=O)O)C
• Title of publication: 2-(2-Chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
• Authors of publication: Jia, Guo-Kai; Yuan, Lin; Zhang, Min; Yuan, Xian-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2037
• a: 9.4452 ± 0.0003 Å
• b: 13.9413 ± 0.0005 Å
• c: 9.37059 ± 0.00018 Å
• α: 90°
• β: 102.145 ± 0.002°
• γ: 90°
• Cell volume: 1206.29 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0371
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes