Crystallography Open Database

Information card for entry 4132092

4132091 << 4132092 >> 4132093

Preview

Coordinates	4132092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br F3 N O2 S2
Calculated formula	C19 H19 Br F3 N O2 S2
SMILES	BrC[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)CC[C@@H]1SC(F)(F)F)c1ccccc1
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	10.193 ± 0.0002 Å
b	7.5099 ± 0.0002 Å
c	13.7839 ± 0.0002 Å
α	90°
β	103.819 ± 0.002°
γ	90°
Cell volume	1024.59 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242129 (current)	2019-11-26	cif/ Adding structures of 4132092 via cif-deposit CGI script.	4132092.cif