Information card for entry 2021083
Chemical name |
1-(3,4-Dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1<i>H</i>-1,2,3-triazole |
Formula |
C18 H16 F3 N3 O |
Calculated formula |
C18 H16 F3 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 |
15.1368 ± 0.0016 Å |
b |
7.7224 ± 0.0009 Å |
c |
15.4446 ± 0.0018 Å |
α |
90° |
β |
112.454 ± 0.002° |
γ |
90° |
Cell volume |
1668.5 ± 0.3 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 |
0.0828 |
Residual factor for significantly intense reflections |
0.0379 |
Weighted residual factors for significantly intense reflections |
0.0954 |
Weighted residual factors for all reflections included in the refinement |
0.1136 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.005 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2021083.html