Small molecule crystallography
 
 
SCXmini Application Byte

 

3-Chloro-2-methylbenzene-1-sulfonyl chloride

3-Chloro-2-methylbenzensulfyl derivatives have shown biological activity as hydroxysteroid dehydrogenase inhibitors. These derivatives have potential as medicants to treat diseases mediated by hydroxysteroid dehydrogenase, such as type-2 diabetes.

In the structure of the title compound, determined using Rigaku's SCXmini benchtop diffractometer, the three methyl hydrogen atoms are disordered over two sets of positions with essentially equal occupancy. For related literature, see Brennan, N. K., Chang, E., Kaldor, S. W., Kiryanov, A. A., Jennings, A. J. & Stafford, J. A. (2006). Patent No. WO/2006/066109, Hydroxysteroid Dehydrogenase Inhibitors

 

 

Reference:

L. Chan and L. Daniels, Acta Cryst. (2007). E63, o2435 [ read full paper | download CIF ]

Compound:

3-Chloro-2-methylbenzene-1-sulfonyl chloride

Source: 

The data collection sample was selected directly from many nicely formed specimens found in the bottle from the manufacturer

Formula

C7H6Cl2O2S

Formula weight:

225.08

Space group:

C2/c

Unit cell:

a=11.7233(16) Å
b=9.8849(13) Å
c=16.216(2) Å
β=100.143(2)°
V=1849.8(4) Å3
Z=8

Radiation:

Mo-Kα

R1

0.047

wR2:

0.126

GooF = S: 

1.04

Data collection temperature:

293(2) K

Detector:

Mercury CCD