Information card for entry 2224183

Structure parameters

• Common name: <i>cis</i>-Cycloheptane-1,2-diol
• Chemical name: <i>cis</i>-Cycloheptane-1,2-diol
• Formula: C7 H14 O2
• Calculated formula: C7 H14 O2
• SMILES: O[C@@H]1CCCCC[C@@H]1O
• Title of publication: <i>cis</i>-Cycloheptane-1,2-diol
• Authors of publication: Betz, Richard; Klüfers, Peter; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3271
• a: 7.4148 ± 0.0005 Å
• b: 8.7629 ± 0.0005 Å
• c: 12.4531 ± 0.0006 Å
• α: 103.861 ± 0.004°
• β: 105.685 ± 0.004°
• γ: 90.189 ± 0.004°
• Cell volume: 754.32 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.207
• 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: Yes
• Has Fobs: Yes