Crystallography Open Database

Information card for entry 1512257

Preview

Coordinates	1512257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Cl N3 O S
Calculated formula	C11 H12 Cl N3 O S
SMILES	Clc1cc(Nc2snc(n2)CC(O)C)ccc1
Title of publication	Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.
Authors of publication	Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.
Journal of publication	The journal of physical chemistry. B
Year of publication	2013
Journal volume	117
Journal issue	36
Pages of publication	10414 - 10429
a	12.606 ± 0.008 Å
b	12.807 ± 0.008 Å
c	7.633 ± 0.007 Å
α	90°
β	90.59 ± 0.003°
γ	90°
Cell volume	1232.2 ± 1.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0679
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for all reflections	0.0652
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0484
Goodness-of-fit parameter for all reflections included in the refinement	1.1221
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512257.cif
89039	2013-10-09	cif/ Adding structures of 1512257 via cif-deposit CGI script.	1512257.cif