Information card for entry 2021085
Chemical name |
1-[2,4-Bis(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-5-trifluoromethyl-1<i>H</i>-1,2,3-triazole |
Formula |
C18 H10 F9 N3 O |
Calculated formula |
C18 H10 F9 N3 O |
Title of publication |
The structures of 1,4-diaryl-5-trifluoromethyl-1<i>H</i>-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease |
Authors of publication |
Farrán, M. Ángeles; Bonet, M. Ángels; Claramunt, Rosa M.; Torralba, M. Carmen; Alkorta, Ibon; Elguero, José |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2018 |
Journal volume |
74 |
Journal issue |
4 |
Pages of publication |
513 - 522 |
a |
11.9633 ± 0.0008 Å |
b |
7.8453 ± 0.0005 Å |
c |
20.0446 ± 0.0014 Å |
α |
90° |
β |
95.191 ± 0.001° |
γ |
90° |
Cell volume |
1873.6 ± 0.2 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296.15 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0763 |
Residual factor for significantly intense reflections |
0.0365 |
Weighted residual factors for significantly intense reflections |
0.0893 |
Weighted residual factors for all reflections included in the refinement |
0.1071 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.007 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2021085.html