Information card for entry 2236229

Structure parameters

• Chemical name: 3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-\ 2-enoic acid
• Formula: C17 H14 F3 N O4
• Calculated formula: C17 H14 F3 N O4
• SMILES: CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)O
• Title of publication: 3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Shripanavar, Chetan S.; Deshmukh, Madhukar B.; Banerjee, Kaushik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3163
• a: 7.4701 ± 0.0004 Å
• b: 10.1619 ± 0.0005 Å
• c: 11.8219 ± 0.0005 Å
• α: 94.721 ± 0.004°
• β: 100.079 ± 0.004°
• γ: 110.685 ± 0.005°
• Cell volume: 816.42 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes