Information card for entry 2210703

Structure parameters

• Chemical name: 2-Hydroxy-3,5-diisopropylbenzoic acid
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)O)O)C
• Title of publication: 2-Hydroxy-3,5-diisopropylbenzoic acid
• Authors of publication: Yathirajan, H. S.; Narayana, B.; Prathap, M.; Bindya, S; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4255 - o4257
• a: 9.2545 ± 0.0007 Å
• b: 14.7627 ± 0.0013 Å
• c: 15.2767 ± 0.0012 Å
• α: 72.823 ± 0.007°
• β: 78.217 ± 0.006°
• γ: 76.792 ± 0.007°
• Cell volume: 1920.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes