Information card for entry 2226907

Structure parameters

• Chemical name: 1-(3-<i>tert</i>-Butyl-4-hydroxyphenyl)ethanone
• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: Oc1ccc(cc1C(C)(C)C)C(=O)C
• Title of publication: 1-(3-<i>tert</i>-Butyl-4-hydroxyphenyl)ethanone
• Authors of publication: Miao, Hua-Ming; Zhao, Gui-Long; Shao, Hua; Wang, Jian-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2037
• a: 24.019 ± 0.003 Å
• b: 24.019 ± 0.003 Å
• c: 9.999 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4995.7 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes