Crystallography Open Database

Information card for entry 1514726

Preview

Coordinates	1514726.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-mercapto-1,3-di(ethoxycarbonyl)azulene
Formula	C16 H16 O4 S
Calculated formula	C16 H16 O4 S
SMILES	CCOC(=O)c1cc(c2c1ccc(cc2)S)C(=O)OCC
Title of publication	The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus
Authors of publication	Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4267
a	10.8453 ± 0.0014 Å
b	12.173 ± 0.0015 Å
c	12.2364 ± 0.0015 Å
α	109.364 ± 0.002°
β	106.53 ± 0.003°
γ	98.626 ± 0.002°
Cell volume	1406.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	1514726.cif
110236	2014-04-18	cif/ Adding structures of 1514726, 1514727, 1514728 via cif-deposit CGI script.	1514726.cif