Crystallography Open Database

Information card for entry 7246398

Preview

Coordinates	7246398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Cl2 N2 O4 S2
Calculated formula	C6 H6 Cl2 N2 O4 S2
SMILES	S(=O)(=O)(N)c1cc(S(=O)(=O)N)c(Cl)c(Cl)c1
Title of publication	Exploration and investigation of various solid forms of an anti-glaucoma drug – dichlorphenamide
Authors of publication	Kar, Ananya; Giri, Lopamudra; Kenguva, Gowtham; Rout, Smruti Rekha; Dandela, Rambabu
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	1874 - 1883
a	11.91 ± 0.001 Å
b	9.772 ± 0.001 Å
c	18.427 ± 0.001 Å
α	90°
β	100.1 ± 0.01°
γ	90°
Cell volume	2111.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0387
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282321 (current)	2023-04-04	cif/ Updating files of 7246397, 7246398 Original log message: Adding full bibliography for 7246397--7246398.cif.	7246398.cif
281677	2023-03-07	cif/ Adding structures of 7246397, 7246398 via cif-deposit CGI script.	7246398.cif