Information card for entry 8106769

Structure parameters

• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O1[C@H](OC[C@](C1)(C(=O)O)C)c1ccccc1
• Title of publication: Crystal structure of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid, C12H14O4
• Authors of publication: Yuan, Xian-You; Jia, Guo-Kai; Zhang, Min; Yuan, Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 5 - 7
• a: 32.6674 ± 0.0008 Å
• b: 6.0061 ± 0.0002 Å
• c: 23.2786 ± 0.0006 Å
• α: 90°
• β: 103.368 ± 0.002°
• γ: 90°
• Cell volume: 4443.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No