Information card for entry 7208254

Structure parameters

• Common name: 3-methoxysalicylic acid monohydrate
• Chemical name: 3-methoxy-2-hydroxobenzoic acid monohydrate
• Formula: C8 H10 O5
• Calculated formula: C8 H10 O5
• SMILES: O.c1(c(c(ccc1)OC)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: 17.9971 ± 0.0003 Å
• b: 14.3789 ± 0.0002 Å
• c: 6.7337 ± 0.0001 Å
• α: 90°
• β: 91.121 ± 0.001°
• γ: 90°
• Cell volume: 1742.2 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No