Information card for entry 2105458

Structure parameters

• Formula: C16 H10 Br N O3
• Calculated formula: C16 H10 Br N O3
• SMILES: Brc1ccc(cc1)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: 5.722 ± 0.005 Å
• b: 7.968 ± 0.007 Å
• c: 14.558 ± 0.013 Å
• α: 96.004 ± 0.013°
• β: 99.996 ± 0.015°
• γ: 92.558 ± 0.015°
• Cell volume: 648.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0566
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes