Information card for entry 2228534
Chemical name |
3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin- 7(6<i>H</i>)-one |
Formula |
C18 H23 N5 O2 |
Calculated formula |
C18 H23 N5 O2 |
SMILES |
c1(ccccc1)Cn1c2c(c(=O)n(c(n2)OCCC)CCCC)nn1 |
Title of publication |
3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one |
Authors of publication |
Zeng, Xiao-Hua; Deng, Shou-Heng; Wang, Hong-Mei; Zheng, Ai-Hua; Chen, Ping |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
12 |
Pages of publication |
o3140 - o3141 |
a |
28.328 ± 0.006 Å |
b |
14.818 ± 0.003 Å |
c |
8.7995 ± 0.0016 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3693.7 ± 1.3 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
4 |
Space group number |
60 |
Hermann-Mauguin space group symbol |
P b c n |
Hall space group symbol |
-P 2n 2ab |
Residual factor for all reflections |
0.0944 |
Residual factor for significantly intense reflections |
0.0803 |
Weighted residual factors for significantly intense reflections |
0.1659 |
Weighted residual factors for all reflections included in the refinement |
0.1728 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.205 |
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/2228534.html