Information card for entry 2218908
Chemical name |
4-<i>n</i>-Butyl-3-(3-methylphenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
Formula |
C13 H17 N3 O |
Calculated formula |
C13 H17 N3 O |
SMILES |
n1(c(n[nH]c1=O)c1cccc(c1)C)CCCC |
Title of publication |
4-<i>n</i>-Butyl-3-(3-methylphenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
Authors of publication |
Akhtar, Tashfeen; Hameed, Shahid; Zia-ur-Rehman, Muhammad; Hussain Bukhari, Tanveer; Khan, Islamullah |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
8 |
Pages of publication |
o1388 |
a |
16.905 ± 0.005 Å |
b |
18.139 ± 0.005 Å |
c |
8.145 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2497.6 ± 1.2 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
Space group number |
37 |
Hermann-Mauguin space group symbol |
C c c 2 |
Hall space group symbol |
C 2 -2c |
Residual factor for all reflections |
0.0953 |
Residual factor for significantly intense reflections |
0.0462 |
Weighted residual factors for significantly intense reflections |
0.0883 |
Weighted residual factors for all reflections included in the refinement |
0.1057 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.068 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2218908.html