Information card for entry 2232757
| Chemical name |
4-(4-Bromophenyl)-3-methyl-1-phenyl-6,7-dihydro-1<i>H</i>- pyrazolo[3,4-<i>b</i>]thieno[2,3-<i>e</i>]pyridine 5,5-dioxide |
| Formula |
C21 H16 Br N3 O2 S |
| Calculated formula |
C21 H16 Br N3 O2 S |
| SMILES |
Brc1ccc(cc1)c1c2S(=O)(=O)CCc2nc2n(nc(c12)C)c1ccccc1 |
| Title of publication |
4-(4-Bromophenyl)-3-methyl-1-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]thieno[2,3-<i>e</i>]pyridine 5,5-dioxide |
| Authors of publication |
Li, Tuanjie; Zhang, Honghong |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2011 |
| Journal volume |
67 |
| Journal issue |
12 |
| Pages of publication |
o3166 |
| a |
9.881 ± 0.003 Å |
| b |
9.904 ± 0.003 Å |
| c |
11.333 ± 0.004 Å |
| α |
108.642 ± 0.001° |
| β |
102 ± 0.004° |
| γ |
107.346 ± 0.003° |
| Cell volume |
945 ± 0.5 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 |
0.0557 |
| Residual factor for significantly intense reflections |
0.0364 |
| Weighted residual factors for significantly intense reflections |
0.0918 |
| Weighted residual factors for all reflections included in the refinement |
0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.983 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2232757.html
