Information card for entry 2229907

Structure parameters

• Common name: 2-Hydroxy-6-isopropyl-3-methylbenzoic acid
• Chemical name: 2-Hydroxy-6-isopropyl-3-methylbenzoic acid
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: OC(=O)c1c(O)c(ccc1C(C)C)C
• Title of publication: 2-Hydroxy-6-isopropyl-3-methylbenzoic acid
• Authors of publication: Betz, Richard; Gerber, Thomas; Schalekamp, Henk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1063
• a: 16.8864 ± 0.0017 Å
• b: 6.6653 ± 0.0007 Å
• c: 18.238 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1226
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes