Information card for entry 2214462

Structure parameters

• Chemical name: 3-(5-<i>tert</i>-Butyl-2-hydroxybenzoyl)propanoic acid
• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• SMILES: Oc1c(cc(cc1)C(C)(C)C)C(=O)CCC(=O)O
• Title of publication: 3-(5-<i>tert</i>-Butyl-2-hydroxybenzoyl)propanoic acid
• Authors of publication: Ross S. Forgan; Simon Parsons; Peter A. Tasker; Fraser J. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3249 - o3249
• a: 7.0938 ± 0.0002 Å
• b: 8.5918 ± 0.0003 Å
• c: 11.4966 ± 0.0003 Å
• α: 76.917 ± 0.002°
• β: 85.205 ± 0.002°
• γ: 83.318 ± 0.002°
• Cell volume: 676.69 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes