Information card for entry 2217897

Structure parameters

• Chemical name: 2-Hydroxy-3-methoxybenzoic acid monohydrate
• Formula: C8 H10 O5
• Calculated formula: C8 H10 O5
• SMILES: C(=O)(c1cccc(c1O)OC)O.O
• Title of publication: 2-Hydroxy-3-methoxybenzoic acid monohydrate
• Authors of publication: Fang, Zhan-Qiang; Zeng, Rong-Hua; Yang, Mei; Liu, Hui; Chen, Xiao-Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o691
• a: 17.9642 ± 0.0004 Å
• b: 14.5225 ± 0.0003 Å
• c: 6.8864 ± 0.0002 Å
• α: 90°
• β: 91.77 ± 0.001°
• γ: 90°
• Cell volume: 1795.7 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes