Crystallography Open Database

Information card for entry 1512256

Preview

Coordinates	1512256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N3 O S
Calculated formula	C12 H15 N3 O S
SMILES	s1nc(nc1Nc1cccc(c1)C)CC(O)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	8.6335 ± 0.0002 Å
b	14.1307 ± 0.0003 Å
c	21.2871 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2596.97 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0666
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for all reflections	0.0791
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.0748
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.	1512256.cif
89038	2013-10-09	cif/ Adding structures of 1512256 via cif-deposit CGI script.	1512256.cif