Information card for entry 2234768
Chemical name |
[2-(2,5-Dichlorobenzyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazin- 3-yl](phenyl)methanone |
Formula |
C22 H15 Cl2 N O4 S |
Calculated formula |
C22 H15 Cl2 N O4 S |
SMILES |
Clc1c(CN2S(=O)(=O)c3ccccc3C(=C2C(=O)c2ccccc2)O)cc(Cl)cc1 |
Title of publication |
[2-(2,5-Dichlorobenzyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazin-3-yl](phenyl)methanone |
Authors of publication |
Sattar, Nazia; Siddiqui, Hamid Latif; Ahmad, Matloob; Akram, Muhammad; Parvez, Masood |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
5 |
Pages of publication |
o1359 |
a |
12.8172 ± 0.0005 Å |
b |
9.9215 ± 0.0004 Å |
c |
16.7155 ± 0.0005 Å |
α |
90 ± 0.002° |
β |
110.511 ± 0.002° |
γ |
90 ± 0.002° |
Cell volume |
1990.89 ± 0.13 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
6 |
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 |
0.0792 |
Residual factor for significantly intense reflections |
0.0567 |
Weighted residual factors for significantly intense reflections |
0.1066 |
Weighted residual factors for all reflections included in the refinement |
0.118 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.11 |
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/2234768.html