Information card for entry 2020287

Structure parameters

• Common name: Thymine‒β-resorcylic acid‒water (1/1/1)
• Chemical name: 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒2,4-dihydroxybenzoic acid‒water (1/1/1)
• Formula: C12 H14 N2 O7
• Calculated formula: C12 H14 N2 O7
• SMILES: c1(c(cc(cc1)O)O)C(=O)O.C1(=O)NC=C(C(=O)N1)C.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: 26.534 ± 0.002 Å
• b: 6.5377 ± 0.0006 Å
• c: 7.6136 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.7 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes