Information card for entry 2231757
Chemical name |
4-(5,3'-Dimethyl-5'-oxo-2-phenyl-2',5'-dihydro-2<i>H</i>-[3,4']bipyrazol-1'- yl)benzenesulfonamide monohydrate |
Formula |
C20 H21 N5 O4 S |
Calculated formula |
C20 H21 N5 O4 S |
SMILES |
S(=O)(=O)(N)c1ccc(n2[nH]c(C)c(c3n(nc(C)c3)c3ccccc3)c2=O)cc1.O |
Title of publication |
4-(5,3'-Dimethyl-5'-oxo-2-phenyl-2',5'-dihydro-2<i>H</i>-[3,4']bipyrazol-1'-yl)benzenesulfonamide monohydrate |
Authors of publication |
Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
9 |
Pages of publication |
o2474 |
a |
11.157 ± 0.0005 Å |
b |
12.3305 ± 0.0005 Å |
c |
14.9228 ± 0.0005 Å |
α |
90° |
β |
107.142 ± 0.004° |
γ |
90° |
Cell volume |
1961.75 ± 0.14 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0721 |
Residual factor for significantly intense reflections |
0.0484 |
Weighted residual factors for significantly intense reflections |
0.1122 |
Weighted residual factors for all reflections included in the refinement |
0.1302 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.011 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2231757.html