Information card for entry 2014675
Chemical name |
3-(4-Chlorobenzyl)-4-(4-methylbenzylamino)-4,5-dihydro-1H-1,2,4-triazol-5-one |
Formula |
C17 H17 Cl N4 O |
Calculated formula |
C17 H17 Cl N4 O |
SMILES |
c1(ccc(cc1)CC1=NNC(=O)N1NCc1ccc(cc1)C)Cl |
Title of publication |
Three 1,2,4-triazole derivatives containing subtituted benzyl and benzylamino groups |
Authors of publication |
Yilmaz, Veysel T.; Kazak, Canan; Ağar, Erbil; Kahveci, Bahittin; Guven, Kutalmis |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
2 |
Pages of publication |
o101 - o104 |
a |
16.5043 ± 0.001 Å |
b |
17.4355 ± 0.0013 Å |
c |
5.919 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1703.3 ± 0.9 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
33 |
Hermann-Mauguin space group symbol |
P n a 21 |
Hall space group symbol |
P 2c -2n |
Residual factor for all reflections |
0.072 |
Residual factor for significantly intense reflections |
0.0314 |
Weighted residual factors for significantly intense reflections |
0.0479 |
Weighted residual factors for all reflections included in the refinement |
0.0532 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.739 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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