Crystallography Open Database

Information card for entry 2311307

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Structure parameters

Chemical name	3-Benzylsulfanyl-6-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
Formula	C14 H11 N5 O S2
Calculated formula	C14 H11 N5 O S2
SMILES	s1c(nn2c1nnc2SCc1ccccc1)c1noc(C)c1
Title of publication	Crystal structure of 3-benzyl-sulfanyl-6-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.
Authors of publication	Vaarla, Krishnaiah; Rao, V. Rajeswar; Akkurt, Mehmet
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 11
Pages of publication	o809 - 10
a	16.271 ± 0.005 Å
b	5.3804 ± 0.0013 Å
c	16.7 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1462 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311307.cif
245780	2019-12-25	cif/ Adding structures of 2311307 via cif-deposit CGI script.	2311307.cif