Information card for entry 2016455

Structure parameters

• Common name: dom1
• Chemical name: 2-(2-tert-butylcyclohex-3-enyl)propan-2-ol
• Formula: C13 H24 O
• Calculated formula: C13 H24 O
• SMILES: C1=C[C@@H]([C@H](CC1)C(C)(C)O)C(C)(C)C.C1=C[C@H]([C@@H](CC1)C(C)(C)O)C(C)(C)C
• Title of publication: An axial <i>tert</i>-butyl group in strained cyclohexene: X-ray analysis and theoretical calculations of 2-(2-<i>tert</i>-butylcyclohex-3-enyl)propan-2-ol
• Authors of publication: Kakou-Yao, Rita; Sessouma, Bintou; Aycard, Jean Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o61 - o63
• a: 13.0192 ± 0.0004 Å
• b: 6.0581 ± 0.0002 Å
• c: 16.3514 ± 0.0004 Å
• α: 90°
• β: 103.915 ± 0.002°
• γ: 90°
• Cell volume: 1251.81 ± 0.07 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.0872
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes