Information card for entry 2020286

Structure parameters

• Common name: β-Resorcylic acid monohydrate
• Chemical name: 2,4-Dihydroxybenzoic acid monohydrate
• Formula: C7 H8 O5
• Calculated formula: C7 H8 O5
• SMILES: c1(c(cc(cc1)O)O)C(=O)O.O
• Title of publication: Synthon preference in a hydrated β-resorcylic acid structure and its cocrystal with thymine
• Authors of publication: Sridhar, Balasubramanian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• a: 3.8229 ± 0.0015 Å
• b: 8.972 ± 0.003 Å
• c: 11.645 ± 0.004 Å
• α: 75.011 ± 0.006°
• β: 89.036 ± 0.006°
• γ: 81.735 ± 0.006°
• Cell volume: 381.7 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes