Crystallography Open Database

Information card for entry 1548950

Preview

Coordinates	1548950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 F2 O
Calculated formula	C12 H14 F2 O
SMILES	F[C@H]1[C@H](C[C@@H](O)C[C@H]1F)c1ccccc1
Title of publication	Metabolism and hydrophilicity of the polarised 'Janus face' all-<i>cis</i> tetrafluorocyclohexyl ring, a candidate motif for drug discovery.
Authors of publication	Rodil, Andrea; Bosisio, Stefano; Ayoup, Mohammed Salah; Quinn, Laura; Cordes, David B.; Slawin, Alexandra M. Z.; Murphy, Cormac D.; Michel, Julien; O'Hagan, David
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	11
Pages of publication	3023 - 3028
a	5.25889 ± 0.00006 Å
b	9.75241 ± 0.00011 Å
c	20.4698 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1049.83 ± 0.02 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228853 (current)	2019-11-17	cif/ Updating files of 1548949, 1548950, 1548951, 1548952, 1548953 Original log message: Adding full bibliography for 1548949--1548953.cif.	1548950.cif
206508	2018-02-20	cif/ Adding structures of 1548949, 1548950, 1548951, 1548952, 1548953 via cif-deposit CGI script.	1548950.cif