Information card for entry 2220417

Structure parameters

• Common name: 1,2-Di-<i>tert</i>-butylglycol
• Chemical name: (1<i>S</i>*,2<i>S</i>*)-1,2-Di-<i>tert</i>-butylglycol
• Formula: C10 H22 O2
• Calculated formula: C10 H22 O2
• SMILES: O[C@H]([C@@H](O)C(C)(C)C)C(C)(C)C
• Title of publication: (1<i>S</i>*,2<i>S</i>*)-1,2-Di-<i>tert</i>-butylglycol
• Authors of publication: Kerscher, Tobias; Betz, Richard; Klüfers, Peter; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o211
• a: 9.7799 ± 0.0003 Å
• b: 16.3879 ± 0.0007 Å
• c: 6.9771 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118.23 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes