Crystallography Open Database

Information card for entry 4516835

Preview

Coordinates	4516835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F6 O4
Calculated formula	C20 H14 F6 O4
SMILES	O1[C@@](OC(=C\C(=O)OC)/[C@@]1(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.O1[C@](OC(=C\C(=O)OC)/[C@]1(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
Title of publication	Substrate-Controlled Product Divergence: Silver-Catalyzed Reaction of Trifluoromethyl Ketones with Terminal Alkynes.
Authors of publication	Li, Fang-Ling; Wang, Lei; Li, Cui-Hua; Liu, Ning; Dai, Bin
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	1104 - 1115
a	9.796 Å
b	18.22 Å
c	22.12 Å
α	90°
β	90°
γ	90°
Cell volume	3948.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239579 (current)	2019-11-24	cif/ Adding structures of 4516835 via cif-deposit CGI script.	4516835.cif