Information card for entry 8106353

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O1C(OCC(C1)(CC)CO)c1ccc(OC)cc1
• Title of publication: Crystal structure of (5-ethyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl)methanol, C14H20O4
• Authors of publication: Yuan, Xian-You; Yuan, Lin; Zhang, Min; Li, Zhong-Yan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 937 - 938
• a: 6.1028 ± 0.0013 Å
• b: 10.885 ± 0.002 Å
• c: 20.737 ± 0.004 Å
• α: 100.673 ± 0.002°
• β: 92.465 ± 0.002°
• γ: 98.973 ± 0.002°
• Cell volume: 1333.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No