Information card for entry 8107063

Structure parameters

• Formula: C13 H17 Br O3
• Calculated formula: C13 H17 Br O3
• Title of publication: Crystal structure of (2-(4-bromophenyl)-5-ethyl-1,3-dioxan-5-yl)methanol, C13H17BrO3
• Authors of publication: Zhang, Xing-Yu; Yuan, Lin; Zhang, Min; Yuan, Xian-You
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 961 - 963
• a: 9.8235 ± 0.0007 Å
• b: 10.3354 ± 0.0007 Å
• c: 13.9981 ± 0.001 Å
• α: 99.853 ± 0.003°
• β: 95.106 ± 0.003°
• γ: 108.139 ± 0.003°
• Cell volume: 1315.22 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No