Information card for entry 2240323

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
• Formula: C16 H10 Br N O3
• Calculated formula: C16 H10 Br N O3
• SMILES: Brc1ccc(NC(=O)c2coc3c(c2=O)cccc3)cc1
• Title of publication: The crystal structures of four <i>N</i>-(4-halophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamides
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 88 - 93
• a: 6.6505 ± 0.0005 Å
• b: 9.358 ± 0.0007 Å
• c: 11.006 ± 0.0008 Å
• α: 100.28 ± 0.006°
• β: 90.461 ± 0.006°
• γ: 100.884 ± 0.006°
• Cell volume: 661.23 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.034
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes