Information card for entry 2238528

Structure parameters

• Chemical name: 3,5-Di-<i>tert</i>-butyl-2-hydroxybenzaldehyde
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Title of publication: A second monoclinic polymorph of 3,5-di-<i>tert</i>-butyl-2-hydroxybenzaldehyde
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1427
• a: 9.8347 ± 0.0006 Å
• b: 11.1775 ± 0.0005 Å
• c: 13.1287 ± 0.0008 Å
• α: 90°
• β: 110.614 ± 0.007°
• γ: 90°
• Cell volume: 1350.8 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes