Crystallography Open Database

Information card for entry 4132093

4132092 << 4132093 >> 4132094

Preview

Coordinates	4132093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 F4 S
Calculated formula	C18 H18 F4 S
SMILES	S([C@H]([C@](F)(c1ccc(cc1)c1ccccc1)C)CC)C(F)(F)F
Title of publication	Chiral Selenide-Catalyzed Enantioselective Allylic Reaction and Intermolecular Difunctionalization of Alkenes: Efficient Construction of C-SCF<sub>3</sub> Stereogenic Molecules.
Authors of publication	Liu, Xiang; Liang, Yaoyu; Ji, Jieying; Luo, Jie; Zhao, Xiaodan
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	14
Pages of publication	4782 - 4786
a	5.6971 ± 0.0002 Å
b	7.5256 ± 0.0002 Å
c	37.5923 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1611.74 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0415
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242130 (current)	2019-11-26	cif/ Adding structures of 4132093 via cif-deposit CGI script.	4132093.cif