Information card for entry 2240322

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide
• Formula: C16 H10 Cl N O3
• Calculated formula: C16 H10 Cl N O3
• SMILES: Clc1ccc(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: 6.6325 ± 0.0012 Å
• b: 7.0577 ± 0.0012 Å
• c: 14.671 ± 0.003 Å
• α: 103.536 ± 0.007°
• β: 89.714 ± 0.006°
• γ: 105.589 ± 0.007°
• Cell volume: 641.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes