Information card for entry 2229891
Chemical name |
5-Chloro-<i>N</i>-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-2,1,3-benzothiadiazol- 4-amine |
Formula |
C9 H8 Cl N5 S |
Calculated formula |
C9 H8 Cl N5 S |
SMILES |
Clc1ccc2c(c1NC1=NCCN1)nsn2 |
Title of publication |
5-Chloro-<i>N</i>-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (tizanidine) |
Authors of publication |
John, Peter; Khan, Islam Ullah; Akkurt, Mehmet; Ramzan, Muhammad Shahid; Sharif, Shahzad |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o838 - o839 |
a |
7.6927 ± 0.0003 Å |
b |
10.8558 ± 0.0004 Å |
c |
12.9969 ± 0.0005 Å |
α |
95.79 ± 0.001° |
β |
101.126 ± 0.001° |
γ |
92.192 ± 0.001° |
Cell volume |
1057.69 ± 0.07 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0487 |
Residual factor for significantly intense reflections |
0.0418 |
Weighted residual factors for significantly intense reflections |
0.1128 |
Weighted residual factors for all reflections included in the refinement |
0.1204 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.03 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2229891.html