Crystallography Open Database

Information card for entry 1545717

Preview

Coordinates	1545717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Cl F3 N O2 S
Calculated formula	C17 H15 Cl F3 N O2 S
SMILES	ClC(=C(\C(F)(F)F)C)\c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
Title of publication	Stereoselective Photoredox-Catalyzed Chlorotrifluoromethylation of Alkynes: Synthesis of Tetrasubstituted Alkenes.
Authors of publication	Han, Hong Sik; Lee, Young Jin; Jung, Young-Sik; Han, Soo Bong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	1962 - 1965
a	6.2323 ± 0.0002 Å
b	9.6926 ± 0.0003 Å
c	29.7861 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1799.29 ± 0.09 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
196171 (current)	2017-05-05	cif/ Updating files of 1545717 Original log message: Adding full bibliography for 1545717.cif.	1545717.cif
195312	2017-04-11	cif/ Adding structures of 1545717 via cif-deposit CGI script.	1545717.cif