Information card for entry 2217727
Chemical name |
1-Methyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide |
Formula |
C9 H9 N O3 S |
Calculated formula |
C9 H9 N O3 S |
SMILES |
S1(=O)(=O)N(c2ccccc2C(=O)C1)C |
Title of publication |
1-Methyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide |
Authors of publication |
Tahir, M. Nawaz; Shafiq, Muhammad; Khan, Islam Ullah; Siddiqui, Waseeq Ahmad; Arshad, Muhammad Nadeem |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
3 |
Pages of publication |
o557 |
a |
7.4553 ± 0.0004 Å |
b |
8.5437 ± 0.0004 Å |
c |
8.7097 ± 0.0004 Å |
α |
67.691 ± 0.002° |
β |
70.467 ± 0.002° |
γ |
66.327 ± 0.002° |
Cell volume |
459.09 ± 0.04 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 |
0.034 |
Residual factor for significantly intense reflections |
0.0319 |
Weighted residual factors for significantly intense reflections |
0.0915 |
Weighted residual factors for all reflections included in the refinement |
0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.086 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKαradiation |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2217727.html