Information card for entry 2105463

Structure parameters

• Chemical name: N-(4-methylphenyl)-7-Methoxy-4-oxo-4H-chromone-2-carboxamide
• Formula: C18 H15 N O4
• Calculated formula: C18 H15 N O4
• SMILES: COc1ccc2c(c1)oc(cc2=O)C(=O)Nc1ccc(cc1)C
• Title of publication: Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides
• Authors of publication: Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 294 - 309
• a: 14.327 ± 0.004 Å
• b: 8.468 ± 0.002 Å
• c: 12.708 ± 0.003 Å
• α: 90°
• β: 110.514 ± 0.003°
• γ: 90°
• Cell volume: 1444 ± 0.6 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: 0.0492
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Mo-kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes