Crystallography Open Database

Information card for entry 4514788

Preview

Coordinates	4514788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 F3 O2
Calculated formula	C11 H11 F3 O2
SMILES	c1(ccccc1)[C@H](C(F)(F)F)[C@H](C)C(=O)O
Title of publication	Diastereo- and Enantioselective Synthesis of Structurally Diverse Succinate, Butyrolactone, and Trifluoromethyl Derivatives by Iridium-Catalyzed Hydrogenation of Tetrasubstituted Olefins
Authors of publication	Kerdphon, Sutthichat; Ponra, Sudipta; Yang, Jianping; Wu, Haibo; Eriksson, Lars; Andersson, Pher G.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	7
Pages of publication	6169
a	7.262 ± 0.0002 Å
b	7.262 Å
c	41.516 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2189.41 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
219948 (current)	2019-10-28	cif/ Adding structures of 4514788 via cif-deposit CGI script.	4514788.cif