Information card for entry 2219191

Structure parameters

• Chemical name: 5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane
• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: O1C(OCC(C1)(CO)CO)c1ccccc1
• Title of publication: 5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane
• Authors of publication: Luo, Yi-Ming; Liu, Xing-Ming; Yuan, Xian-You; Zhang, Min; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1536
• a: 6.2654 ± 0.0004 Å
• b: 10.4593 ± 0.0006 Å
• c: 34.5285 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2262.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes