Crystallography Open Database

Information card for entry 2023184

2023183 << 2023184 >> 2023185

Preview

Coordinates	2023184.cif
Original IUCr paper	HTML

Structure parameters

Common name	Chlorothiazide
Chemical name	6-Chloro-1,1-dioxo-2<i>H</i>-1,2,4-benzothiazine-7-sulfonamide
Formula	C7 H6 Cl N3 O4 S2
Calculated formula	C7 H6 Cl N3 O4 S2
SMILES	S1(=O)(=O)N=CNc2c1cc(S(=O)(=O)N)c(Cl)c2
Title of publication	A monoclinic polymorph of chloro-thia-zide.
Authors of publication	Brydson, Rowan K. H.; Kennedy, Alan R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	806 - 810
a	4.8296 ± 0.0001 Å
b	6.2703 ± 0.0001 Å
c	16.9551 ± 0.0002 Å
α	90°
β	92.214 ± 0.001°
γ	90°
Cell volume	513.069 ± 0.015 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294008 (current)	2024-08-07	cif/ Updating files of 2023184 Original log message: Adding full bibliography for 2023184.cif.	2023184.cif
292658	2024-06-29	cif/ Adding structures of 2023184 via cif-deposit CGI script.	2023184.cif