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
