Information card for entry 2105457

Structure parameters

• Chemical name: 4-oxo-N-(3-bromophenyl)-4H-chromene-2-carboxamide
• Formula: C16 H10 Br N O3
• Calculated formula: C16 H10 Br N O3
• SMILES: Brc1cccc(c1)NC(=O)c1cc(=O)c2c(o1)cccc2
• 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: 23.047 ± 0.008 Å
• b: 4.8246 ± 0.0015 Å
• c: 12.075 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes