Crystallography Open Database

Information card for entry 1567477

Preview

Coordinates	1567477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 F6 O2
Calculated formula	C8 H8 F6 O2
SMILES	O=C1OCCC1CC(C(F)(F)F)C(F)(F)F
Title of publication	Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction
Authors of publication	Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9507 - 9514
a	6.2917 ± 0.0004 Å
b	16.636 ± 0.001 Å
c	9.166 ± 0.0007 Å
α	90°
β	102.361 ± 0.008°
γ	90°
Cell volume	937.15 ± 0.11 Å³
Cell temperature	145 K
Ambient diffraction temperature	145 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
277657 (current)	2022-09-06	cif/ Updating files of 1567476, 1567477, 1567478, 1567479 Original log message: Adding full bibliography for 1567476--1567479.cif.	1567477.cif
277247	2022-08-16	cif/ Adding structures of 1567476, 1567477, 1567478, 1567479 via cif-deposit CGI script.	1567477.cif