Information card for entry 2236922

Structure parameters

• Chemical name: Ethyl 4-({1-[2-(4-bromophenyl)-2-oxoethyl]-1<i>H</i>-1,2,3-triazol-4-yl}methoxy)-8-(trifluoromethyl)quinoline-3-carboxylate
• Formula: C24 H18 Br F3 N4 O4
• Calculated formula: C24 H18 Br F3 N4 O4
• SMILES: Brc1ccc(C(=O)Cn2nnc(c2)COc2c(cnc3c2cccc3C(F)(F)F)C(=O)OCC)cc1
• Title of publication: Ethyl 4-({1-[2-(4-bromophenyl)-2-oxoethyl]-1<i>H</i>-1,2,3-triazol-4-yl}methoxy)-8-(trifluoromethyl)quinoline-3-carboxylate
• Authors of publication: Islor, Arun M.; Garudachari, B.; Shivananda, K. N.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3387 - o3388
• a: 5.2809 ± 0.0002 Å
• b: 24.5131 ± 0.001 Å
• c: 18.3517 ± 0.0007 Å
• α: 90°
• β: 99.643 ± 0.001°
• γ: 90°
• Cell volume: 2342.08 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0866
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes