Crystallography Open Database

Information card for entry 7246373

Preview

Coordinates	7246373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl2 N2 O4 S
Calculated formula	C16 H18 Cl2 N2 O4 S
SMILES	Clc1c(nsc1Cl)C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC
Title of publication	Synthesis, X-ray characterization and DFT calculations of a series of 3-substituted 4,5-dichloroisothiazoles
Authors of publication	Kolesnik, Irina A.; Potkin, Vladimir I.; Grigoriev, Mikhail S.; Novikov, Anton P.; Gomila, Rosa M.; Podrezova, Alexandra G.; Brazhkin, Vadim V.; Zubkov, Fedor I.; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	1976 - 1985
a	8.7279 ± 0.0003 Å
b	9.6603 ± 0.0003 Å
c	11.4482 ± 0.0004 Å
α	86.524 ± 0.003°
β	77.743 ± 0.003°
γ	71.031 ± 0.003°
Cell volume	891.98 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1147
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
282323 (current)	2023-04-04	cif/ Updating files of 7246372, 7246373, 7246374, 7246375, 7246376, 7246377 Original log message: Adding full bibliography for 7246372--7246377.cif.	7246373.cif
281292	2023-03-04	cif/ Adding structures of 7246372, 7246373, 7246374, 7246375, 7246376, 7246377 via cif-deposit CGI script.	7246373.cif