Crystallography Open Database

Information card for entry 1542317

Preview

Coordinates	1542317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl N O S
Calculated formula	C18 H18 Cl N O S
SMILES	Clc1ccc(cc1)C(=O)C(=C\N(C)C)\Sc1ccc(cc1)C
Title of publication	KIO3-Catalyzed Aerobic Cross-Coupling Reactions of Enaminones and Thiophenols: Synthesis of Polyfunctionalized Alkenes by Metal-Free C-H Sulfenylation.
Authors of publication	Wan, Jie-Ping; Zhong, Shanshan; Xie, Lili; Cao, Xiaoji; Liu, Yunyun; Wei, Li
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	3
Pages of publication	584 - 587
a	6.3258 ± 0.0013 Å
b	8.2673 ± 0.0017 Å
c	16.726 ± 0.003 Å
α	78.52 ± 0.03°
β	85.68 ± 0.03°
γ	79.53 ± 0.03°
Cell volume	842.3 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
177443 (current)	2016-03-04	cif/ Updating files of 1542317 Original log message: Adding full bibliography for 1542317.cif.	1542317.cif
175110	2016-01-27	cif/ Adding structures of 1542317 via cif-deposit CGI script.	1542317.cif