Information card for entry 2242216

Structure parameters

• Chemical name: 7-Hydroxy-3-(2-methoxyphenyl)-2-trifluoromethyl-4<i>H</i>-chromen-4-one
• Formula: C17 H11 F3 O4
• Calculated formula: C17 H11 F3 O4
• SMILES: FC(F)(F)c1oc2c(c(=O)c1c1c(OC)cccc1)ccc(O)c2
• Title of publication: Structure of 7-hydroxy-3-(2-methoxyphenyl)-2-trifluoromethyl-4<i>H</i>-chromen-4-one
• Authors of publication: Low, John Nicolson; Gomes, Ligia R.; Gaspar, Alexandra; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1130 - 1134
• a: 7.9147 ± 0.0005 Å
• b: 16.2171 ± 0.0011 Å
• c: 22.5254 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2891.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0446
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes