Information card for entry 2238789

Structure parameters

• Chemical name: 4-Methoxy-<i>N</i>-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide monohydrate
• Formula: C15 H15 F3 N2 O3
• Calculated formula: C15 H15 F3 N2 O3
• SMILES: COc1ccc(cc1C(F)(F)F)C(=O)NCc1ccncc1.O
• Title of publication: 4-Methoxy-<i>N</i>-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide monohydrate
• Authors of publication: Sreenivasa, S.; Mohan, N. R.; Kumar, Vijith; Palakshamurthy, B. S.; Arunakumar, D. B.; Suchetan, P. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1717 - o1718
• a: 7.2687 ± 0.0013 Å
• b: 7.8758 ± 0.0014 Å
• c: 14.177 ± 0.003 Å
• α: 104.071 ± 0.01°
• β: 99.672 ± 0.01°
• γ: 97.21 ± 0.01°
• Cell volume: 764.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No