Information card for entry 2213635

Structure parameters

• Chemical name: <i>trans</i>-4-<i>tert</i>-Butyl-1-methylcyclohexanol hemihydrate
• Formula: C11 H23 O1.5
• Calculated formula: C11 H23 O1.5
• SMILES: OC1(CCC(CC1)C(C)(C)C)C.O
• Title of publication: <i>trans</i>-4-<i>tert</i>-Butyl-1-methylcyclohexanol hemihydrate
• Authors of publication: Valkonen, Arto; Kauppinen, Reijo; Kolehmainen, Erkki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2461 - o2461
• a: 18.3462 ± 0.0014 Å
• b: 10.2347 ± 0.0005 Å
• c: 12.3661 ± 0.0009 Å
• α: 90°
• β: 99.049 ± 0.003°
• γ: 90°
• Cell volume: 2293.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes