Crystallography Open Database

Information card for entry 4036709

Preview

Coordinates	4036709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 N O S
Calculated formula	C32 H25 N O S
SMILES	S1/C(=N\c2ccccc2)C(=C(/C1=C/c1ccccc1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
Title of publication	p-TSA/Base-Promoted Propargylation/Cyclization of β-Ketothioamides for the Regioselective Synthesis of Highly Substituted (Hydro)thiophenes.
Authors of publication	Nandi, Ganesh Chandra; Singh, Maya Shankar
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	14
Pages of publication	5824 - 5836
a	10.082 ± 0.013 Å
b	10.799 ± 0.015 Å
c	13.267 ± 0.017 Å
α	105.568 ± 0.016°
β	93.489 ± 0.01°
γ	111.33 ± 0.02°
Cell volume	1276 ± 3 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	0.1329
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	0.581
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
235111 (current)	2019-11-23	cif/ Adding structures of 4036709 via cif-deposit CGI script.	4036709.cif