Crystallography Open Database

Information card for entry 4028694

Preview

Coordinates	4028694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Cl N O3 S
Calculated formula	C31 H26 Cl N O3 S
Title of publication	Three-Component Cascade Annulation of β-Ketothioamides Promoted by CF3CH2OH: A Regioselective Synthesis of Tetrasubstituted Thiophenes
Authors of publication	Li-Rong Wen; Tao He; Ming-Chao Lan; Ming Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10617 - 10628
a	26.627 ± 0.005 Å
b	10.341 ± 0.002 Å
c	19.766 ± 0.004 Å
α	90°
β	105.09 ± 0.03°
γ	90°
Cell volume	5254.9 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1031
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.283
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028694.cif
94924	2014-01-28	cif/ Adding structures of 4028694 via cif-deposit CGI script.	4028694.cif