Information card for entry 2105462

Structure parameters

• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: O=C(c1cc(=O)c2c(o1)cccc2)Nc1cccc(c1C)C
• 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: 21.094 ± 0.009 Å
• b: 16.297 ± 0.007 Å
• c: 8.402 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2888 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes