Information card for entry 2019324

Structure parameters

• Chemical name: 7-Methoxy-4-oxo-<i>N</i>-<i>p</i>-tolyl-4<i>H</i>-chromene-2-carboxamide hemihydrate
• Formula: C18 H16 N O4.5
• Calculated formula: C18 H16 N O4.5
• SMILES: COc1ccc2c(c1)oc(cc2=O)C(=O)Nc1ccc(cc1)C.O
• 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: 12.989 ± 0.012 Å
• b: 8.301 ± 0.007 Å
• c: 29.11 ± 0.02 Å
• α: 90°
• β: 94.29 ± 0.02°
• γ: 90°
• Cell volume: 3130 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No