Information card for entry 2240662

Structure parameters

• Chemical name: <i>N</i>-(3-Bromophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
• Formula: C16 H10 Br N O3
• Calculated formula: C16 H10 Br N O3
• SMILES: Brc1cc(NC(=O)c2coc3c(c2=O)cccc3)ccc1
• 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: 6.7435 ± 0.0001 Å
• b: 7.3012 ± 0.0001 Å
• c: 28.074 ± 0.0009 Å
• α: 85.309 ± 0.004°
• β: 89.164 ± 0.004°
• γ: 70.645 ± 0.003°
• Cell volume: 1299.64 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes