Information card for entry 2311310

Structure parameters

• Chemical name: <i>N</i>-Methyl-4-oxo-<i>N</i>-phenyl-4<i>H</i>-chromene-3-carboxamide
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O1C=C(C(=O)c2ccccc12)C(=O)N(C)c1ccccc1
• Title of publication: A comparison of the structures of some 2- and 3-substituted chromone derivatives: a structural study on the importance of the secondary carboxamide backbone for the inhibitory activity of MAO-B.
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Borges, Fernanda
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: 1270 - 1277
• a: 6.716 ± 0.004 Å
• b: 6.809 ± 0.004 Å
• c: 29.425 ± 0.017 Å
• α: 90°
• β: 94.784 ± 0.007°
• γ: 90°
• Cell volume: 1340.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0738
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No