Information card for entry 2019100

Structure parameters

• Chemical name: <i>N</i>-(2-Methoxyphenyl)-4-oxo-4<i>H</i>-chromone-3-carboxamide
• Formula: C17 H13 N O4
• Calculated formula: C17 H13 N O4
• SMILES: COc1ccccc1NC(=O)c1coc2c(c1=O)cccc2
• Title of publication: Two polymorphs of <i>N</i>-(2-methoxyphenyl)-4-oxo-4<i>H</i>-chromone-3-carboxamide
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Borges, Fernanda; Cagide, Fernando
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 927 - 933
• a: 8.9867 ± 0.0018 Å
• b: 20.669 ± 0.004 Å
• c: 14.856 ± 0.003 Å
• α: 90°
• β: 93.545 ± 0.004°
• γ: 90°
• Cell volume: 2754.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes