Information card for entry 2240840

Structure parameters

• Chemical name: 6-(2-Hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-one
• Formula: C13 H8 N2 O3 S
• Calculated formula: C13 H8 N2 O3 S
• SMILES: s1ccn2c(=O)c(cnc12)C(=O)c1c(O)cccc1
• Title of publication: Crystal structures of two 6-(2-hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-ones
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 766 - 771
• a: 7.5563 ± 0.0005 Å
• b: 15.3187 ± 0.0011 Å
• c: 10.1229 ± 0.0007 Å
• α: 90°
• β: 99.49 ± 0.02°
• γ: 90°
• Cell volume: 1155.72 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes