Information card for entry 8106403

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: Oc1c(cc(cc1CO)C)C(C)(C)C
• Title of publication: Crystal stucture of 2-(tert-butyl)-6-(hydroxymethyl)-4-methylphenol, C12H18O2
• Authors of publication: Wang, Limin; Zhao, Linxiu; Qin, Tingting
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 1071 - 1072
• a: 17.956 ± 0.0006 Å
• b: 9.8553 ± 0.0003 Å
• c: 25.5955 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4529.4 ± 0.2 ų
• Cell temperature: 107.45 ± 0.1 K
• Ambient diffraction temperature: 107.45 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No