Crystallography Open Database

Information card for entry 1519206

1519205 << 1519206 >> 1519207

Preview

Coordinates	1519206.cif

Structure parameters

Formula	C12 H14 N2 O3 S2
Calculated formula	C12 H14 N2 O3 S2
SMILES	S1N=c2n(cccc2OCC(=O)OC(C)(C)C)C1=S
Title of publication	t-Butyl-2-(3-thioxopyrido(2,1-c)(1,2,4)thiadiazol-8-yloxy)acetate
Authors of publication	Rossi, S.; Kilburn, J. D.; Hursthouse, Michael B.; Douheret, D.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	107
a	15.521 ± 0.003 Å
b	6.827 ± 0.001 Å
c	13.574 ± 0.003 Å
α	90°
β	100.06 ± 0.03°
γ	90°
Cell volume	1416.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	0.807
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.	1519206.cif
135523	2015-05-05	cif/ Adding structures of 1519206 via cif-deposit CGI script.	1519206.cif