Crystallography Open Database

Information card for entry 7128941

Preview

Coordinates	7128941.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-fluoro-5-(trifluoromethyl)phenyl)-4-methyl-2-(phenylthio)quinoline
Formula	C23 H15 F4 N S
Calculated formula	C23 H15 F4 N S
Title of publication	Catalytic atroposelective dynamic kinetic resolutions and kinetic resolutions towards 3-arylquinolines <i>via</i> S<sub>N</sub>Ar.
Authors of publication	Cardenas, Mariel M.; Saputra, Mirza A.; Gordon, Deane A.; Sanchez, Andrea N.; Yamamoto, Nobuyuki; Gustafson, Jeffrey L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	78
Pages of publication	10087 - 10090
a	9.8999 ± 0.0002 Å
b	13.7881 ± 0.0003 Å
c	27.3121 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3728.12 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0226
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
269601 (current)	2021-10-06	cif/ Updating files of 7128940, 7128941 Original log message: Adding full bibliography for 7128940--7128941.cif.	7128941.cif
268976	2021-09-07	cif/ Adding structures of 7128940, 7128941 via cif-deposit CGI script.	7128941.cif