Information card for entry 2207773

Structure parameters

• Chemical name: 3-tert-butyl-2-hydroxy-5-methylbenzaldehyde
• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: O=Cc1cc(C)cc(c1O)C(C)(C)C
• Title of publication: 3-<i>tert</i>-Butyl-2-hydroxy-5-methylbenzaldehyde: a redetermination
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o282 - o283
• a: 8.3633 ± 0.0008 Å
• b: 6.62 ± 0.0006 Å
• c: 9.7328 ± 0.0011 Å
• α: 90°
• β: 97.17 ± 0.009°
• γ: 90°
• Cell volume: 534.64 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes