Crystallography Open Database

Information card for entry 4127850

Preview

Coordinates	4127850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 F N O2 S
Calculated formula	C19 H16 F N O2 S
SMILES	c12ccccc1sc([C@@](C(=O)OC)([C@@H](C=C)c1ccccc1)F)n2
Title of publication	Stereodivergent Construction of Tertiary Fluorides in Vicinal Stereogenic Pairs by Allylic Substitution with Iridium and Copper Catalysts.
Authors of publication	He, Zhi-Tao; Jiang, Xingyu; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	33
Pages of publication	13066 - 13073
a	13.63616 ± 0.00009 Å
b	8.38855 ± 0.00005 Å
c	15.53968 ± 0.0001 Å
α	90°
β	107.817 ± 0.0007°
γ	90°
Cell volume	1692.3 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
221021 (current)	2019-11-02	cif/ Adding structures of 4127850 via cif-deposit CGI script.	4127850.cif