Information card for entry 2240664

Structure parameters

• Chemical name: <i>N</i>-(4-Methylphenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: o1cc(c(=O)c2ccccc12)C(=O)Nc1ccc(cc1)C
• Title of publication: New insights in the discovery of novel <i>h</i>-MAO-B inhibitors: structural characterization of a series of <i>N</i>-phenyl-4-oxo-4<i>H</i>-chromene-3-carboxamide derivatives
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Chavarria, Daniel; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 547 - 554
• a: 6.6106 ± 0.0005 Å
• b: 7.0143 ± 0.0005 Å
• c: 15.3749 ± 0.0011 Å
• α: 91.444 ± 0.006°
• β: 95.238 ± 0.006°
• γ: 112.551 ± 0.008°
• Cell volume: 654.25 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes