Information card for entry 2236169
Chemical name |
5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde- <i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime |
Formula |
C16 H16 Br N5 O3 S |
Calculated formula |
C16 H16 Br N5 O3 S |
SMILES |
Brc1ccc(Oc2n(nc(c2C=NOCc2sc(OC)nn2)C)C)cc1 |
Title of publication |
5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde-<i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime |
Authors of publication |
Fan, Chong-Guang; Chen, Jian-Cun; Dai, Hong; Wei, Yun-Hua; Shi, Yu-Jun |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
11 |
Pages of publication |
o3122 |
a |
9.732 ± 0.003 Å |
b |
9.832 ± 0.002 Å |
c |
11.166 ± 0.003 Å |
α |
64.55 ± 0.02° |
β |
69.62 ± 0.02° |
γ |
75.33 ± 0.03° |
Cell volume |
897.6 ± 0.4 Å3 |
Cell temperature |
113 ± 2 K |
Ambient diffraction temperature |
113 ± 2 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0355 |
Residual factor for significantly intense reflections |
0.0287 |
Weighted residual factors for significantly intense reflections |
0.0536 |
Weighted residual factors for all reflections included in the refinement |
0.0542 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.02 |
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/2236169.html