Information card for entry 2105464

Structure parameters

• Chemical name: N-methyl-4-oxo-N-phenyl-4H-chromene-2-carboxamide
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: CN(C(=O)c1cc(=O)c2c(o1)cccc2)c1ccccc1
• 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: 7.4724 ± 0.0005 Å
• b: 9.3647 ± 0.0004 Å
• c: 10.5398 ± 0.0005 Å
• α: 88.283 ± 0.013°
• β: 71.173 ± 0.001°
• γ: 72.42 ± 0.001°
• Cell volume: 663.61 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0484
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes