Crystallography Open Database

Information card for entry 1502657

Preview

Coordinates	1502657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N6 O S2
Calculated formula	C13 H10 N6 O S2
SMILES	s1nnc(C)c1c1nnc2sc(nn12)c1ccc(OC)cc1
Title of publication	Synthesis, crystal structure, and biological activity of 4-methyl-1,2,3-thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles.
Authors of publication	Fan, Zhijin; Yang, Zhikun; Zhang, Haike; Mi, Na; Wang, Huan; Cai, Fei; Zuo, Xiang; Zheng, Qingxiang; Song, Haibin
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2010
Journal volume	58
Journal issue	5
Pages of publication	2630 - 2636
a	11.325 ± 0.002 Å
b	5.1849 ± 0.001 Å
c	23.851 ± 0.005 Å
α	90°
β	99.56 ± 0.03°
γ	90°
Cell volume	1381.1 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502657.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502657.cif
36610	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502657 via cif-deposit CGI script.	1502657.cif