Crystallography Open Database

Information card for entry 7209841

7209840 << 7209841 >> 7209842

Preview

Coordinates	7209841.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C11H10N2O2S2
Formula	C11 H10 N2 O2 S2
Calculated formula	C11 H10 N2 O2 S2
SMILES	S(c1snnc1C(=O)c1ccc(OC)cc1)C
Title of publication	Eco-efficient, regioselective and rapid access to 4,5-disubstituted 1,2,3-thiadiazoles via [3 + 2] cycloaddition of α-enolicdithioesters with tosyl azide under solvent-free conditions
Authors of publication	Singh, Maya Shankar; Nagaraju, Anugula; Verma, Girijesh Kumar; Shukla, Gaurav; Verma, Rajiv Kumar; Srivastava, Abhijeet; Raghuvanshi, Keshav
Journal of publication	Green Chemistry
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	954
a	8.0015 ± 0.0006 Å
b	8.1903 ± 0.0006 Å
c	9.1812 ± 0.0006 Å
α	85.565 ± 0.005°
β	75.327 ± 0.006°
γ	86.509 ± 0.006°
Cell volume	579.79 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180429 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98.	7209841.cif
86188	2013-05-09	cif/ Adding structures of 7209840, 7209841 via cif-deposit CGI script.	7209841.cif