Crystallography Open Database

Information card for entry 4516836

Preview

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	13.957 Å
b	8.572 Å
c	17.061 Å
α	90°
β	104.7°
γ	90°
Cell volume	1974.36 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516836.cif
239580	2019-11-24	cif/ Adding structures of 4516836 via cif-deposit CGI script.	4516836.cif