Information card for entry 2235568

Structure parameters

• Chemical name: (2-<i>tert</i>-Butyl-5-hydroxymethyl-1,3-dioxan-5-yl)methanol
• Formula: C10 H20 O4
• Calculated formula: C10 H20 O4
• SMILES: O1C(OCC(C1)(CO)CO)C(C)(C)C
• Title of publication: (2-<i>tert</i>-Butyl-5-hydroxymethyl-1,3-dioxan-5-yl)methanol
• Authors of publication: Vargas, Berenice; Olivas, Amelia; Aguirre, Gerardo; Madrigal, Domingo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2049
• a: 5.8337 ± 0.001 Å
• b: 6.1408 ± 0.0009 Å
• c: 17.941 ± 0.003 Å
• α: 81.468 ± 0.012°
• β: 87.335 ± 0.014°
• γ: 62.606 ± 0.013°
• Cell volume: 564.15 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0663
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes