Information card for entry 2019323

Structure parameters

• Chemical name: 4-Oxo-<i>N</i>-phenyl-4<i>H</i>-chromene-2-carboxamide
• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: O=C(c1cc(=O)c2c(o1)cccc2)Nc1ccccc1
• 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: 8.6591 ± 0.0012 Å
• b: 4.998 ± 0.0007 Å
• c: 28.346 ± 0.004 Å
• α: 90°
• β: 98.042 ± 0.003°
• γ: 90°
• Cell volume: 1214.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No