Information card for entry 2241901

Structure parameters

• Chemical name: 2,4-Di-<i>tert</i>-butyl-6-(hydroxymethyl)phenol
• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: OCc1c(O)c(cc(C(C)(C)C)c1)C(C)(C)C
• Title of publication: Crystal structure of 2,4-di-<i>tert</i>-butyl-6-(hydroxymethyl)phenol
• Authors of publication: Aranburu Leiva, Ane I.; Benjamin, Sophie L.; Langley, Stuart K.; Mewis, Ryan E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1614 - 1617
• a: 14.4357 ± 0.0009 Å
• b: 14.4357 ± 0.0009 Å
• c: 6.0404 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1090.11 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes