Information card for entry 2219651
Common name |
4-Hydroxy-3-carbomethoxy-2<i>H</i>-1,2-benzothiazine 1,1-dioxide |
Chemical name |
Methyl 4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide |
Formula |
C10 H9 N O5 S |
Calculated formula |
C10 H9 N O5 S |
SMILES |
S1(=O)(=O)NC(=C(O)c2c1cccc2)C(=O)OC |
Title of publication |
Methyl 4-hydroxy-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide |
Authors of publication |
Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Bukhari, Mujahid Hussain; Parvez, Masood |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
10 |
Pages of publication |
o1922 |
a |
7.777 ± 0.002 Å |
b |
10.932 ± 0.004 Å |
c |
12.89 ± 0.004 Å |
α |
105.569 ± 0.016° |
β |
94.588 ± 0.015° |
γ |
97.763 ± 0.016° |
Cell volume |
1038.2 ± 0.6 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 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 |
0.038 |
Residual factor for significantly intense reflections |
0.033 |
Weighted residual factors for significantly intense reflections |
0.085 |
Weighted residual factors for all reflections included in the refinement |
0.088 |
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 |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2219651.html