Information card for entry 2240660

Structure parameters

• Chemical name: <i>N</i>-(2-Nitrophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
• Formula: C16 H10 N2 O5
• Calculated formula: C16 H10 N2 O5
• SMILES: o1cc(c(=O)c2ccccc12)C(=O)Nc1c(N(=O)=O)cccc1
• 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: 14.104 ± 0.009 Å
• b: 12.692 ± 0.008 Å
• c: 7.34 ± 0.005 Å
• α: 90°
• β: 100.065 ± 0.013°
• γ: 90°
• Cell volume: 1293.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes