Crystallography Open Database

Information card for entry 1556847

Preview

Coordinates	1556847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 F6 O3
Calculated formula	C7 H10 F6 O3
SMILES	FC(F)(F)[C@H](O)CC(O)C[C@@H](O)C(F)(F)F
Title of publication	Development of copper-catalyzed enantioselective decarboxylative aldolization for the preparation of perfluorinated 1,3,5-triols featuring supramolecular recognition properties.
Authors of publication	Sperandio, Céline; Rodriguez, Jean; Quintard, Adrien
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	6
Pages of publication	1629 - 1635
a	4.9029 ± 0.0001 Å
b	9.8824 ± 0.0002 Å
c	10.7838 ± 0.0003 Å
α	90°
β	100.543 ± 0.003°
γ	90°
Cell volume	513.68 ± 0.02 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
250229 (current)	2020-04-05	cif/ Updating files of 1556846, 1556847 Original log message: Adding full bibliography for 1556846--1556847.cif.	1556847.cif
248883	2020-03-05	cif/ Updating files of 1556846, 1556847 Original log message: Adding full bibliography for 1556846--1556847.cif.	1556847.cif
246292	2019-12-28	cif/ Adding structures of 1556846, 1556847 via cif-deposit CGI script.	1556847.cif