Information card for entry 2242142

Structure parameters

• Formula: C14 H10 N2 O3 S
• Calculated formula: C14 H10 N2 O3 S
• SMILES: s1c(NC(=O)C2=COc3c(C2=O)cccc3)ncc1C
• Title of publication: Polymorphism in the structure of <i>N</i>-(5-methylthiazol-2-yl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1154 - 1161
• a: 7.4646 ± 0.0005 Å
• b: 30.626 ± 0.002 Å
• c: 11.0869 ± 0.0008 Å
• α: 90°
• β: 93.232 ± 0.002°
• γ: 90°
• Cell volume: 2530.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1101
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes