Information card for entry 2019325

Structure parameters

• Chemical name: 7-Methoxy-4-oxo-<i>N</i>-<i>p</i>-tolyl-4<i>H</i>-chromene-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: 4-Oxo-<i>N</i>-phenyl-4<i>H</i>-chromene-2-carboxamide and of a new polymorph of 7-methoxy-4-oxo-<i>N</i>-<i>p</i>-tolyl-4<i>H</i>-chromene-2-carboxamide and its hemihydrate
• Authors of publication: Reis, Joana; Gaspar, Alexandra; Borges, Fernanda; Gomes, Ligia R.; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1527 - 1533
• a: 5.7544 ± 0.0004 Å
• b: 8.0892 ± 0.0005 Å
• c: 15.6269 ± 0.0014 Å
• α: 101.926 ± 0.007°
• β: 95.366 ± 0.009°
• γ: 92.579 ± 0.009°
• Cell volume: 707.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No