Information card for entry 2105459

Structure parameters

• Chemical name: 4-oxo-N-(2-nitrophenyl)-4H-chromene-2-carboxamide
• Formula: C16 H10 N2 O5
• Calculated formula: C16 H10 N2 O5
• SMILES: o1c(C(=O)Nc2c(N(=O)=O)cccc2)cc(=O)c2ccccc12
• 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: 12.3425 ± 0.001 Å
• b: 5.885 ± 0.004 Å
• c: 18.316 ± 0.015 Å
• α: 90°
• β: 99.543 ± 0.013°
• γ: 90°
• Cell volume: 1312 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes