Information card for entry 2241712

Structure parameters

• Chemical name: 6-Methyl-<i>N</i>-(3-methylphenyl)-2-oxo-2<i>H</i>-chromene-3-carboxamide
• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: o1c(=O)c(cc2cc(ccc12)C)C(=O)Nc1cc(ccc1)C
• Title of publication: Crystal structures of three 6-substituted coumarin-3-carboxamide derivatives
• Authors of publication: Gomes, Lígia R.; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 926 - 932
• a: 7.2117 ± 0.0003 Å
• b: 8.0491 ± 0.0003 Å
• c: 23.6242 ± 0.0009 Å
• α: 90°
• β: 94.388 ± 0.004°
• γ: 90°
• Cell volume: 1367.31 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes