Crystallography Open Database

Information card for entry 1512258

Preview

Coordinates	1512258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Cl N3 O S
Calculated formula	C12 H14 Cl N3 O S
SMILES	Clc1cc(Nc2snc(n2)CC(O)C)c(cc1)C
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	9.4374 ± 0.0003 Å
b	13.0463 ± 0.0004 Å
c	22.2127 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2734.9 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for all reflections	0.066
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.0895
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.	1512258.cif
89040	2013-10-09	cif/ Adding structures of 1512258 via cif-deposit CGI script.	1512258.cif