Information card for entry 7208260

Structure parameters

• Common name: 4-methylsalicylic acid
• Chemical name: 4-methyl-2-hydroxobenzoic acid
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: c1(c(cc(cc1)C)O)C(=O)O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 3.8685 ± 0.0003 Å
• b: 7.238 ± 0.0009 Å
• c: 13.2142 ± 0.0015 Å
• α: 100.756 ± 0.005°
• β: 93.271 ± 0.007°
• γ: 90.788 ± 0.007°
• Cell volume: 362.8 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1054
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No