Information card for entry 2236617

Structure parameters

• Chemical name: Ethyl 4-{[1-(2,4-dichlorobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-8- (trifluoromethyl)quinoline-3-carboxylate
• Formula: C23 H17 Cl2 F3 N4 O3
• Calculated formula: C23 H17 Cl2 F3 N4 O3
• SMILES: Clc1cc(Cl)ccc1Cn1nnc(c1)COc1c2cccc(c2ncc1C(=O)OCC)C(F)(F)F
• Title of publication: Ethyl 4-{[1-(2,4-dichlorobenzyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-8-(trifluoromethyl)quinoline-3-carboxylate
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Garudachari, B.; Isloor, Arun M.; Rashid, Suraya A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3017 - o3018
• a: 10.0414 ± 0.0006 Å
• b: 18.3997 ± 0.0011 Å
• c: 15.5456 ± 0.0007 Å
• α: 90°
• β: 128.559 ± 0.002°
• γ: 90°
• Cell volume: 2246 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes