Crystallography Open Database

Information card for entry 4121574

Preview

Coordinates	4121574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F O2
Calculated formula	C22 H19 F O2
SMILES	F[C@](C(=O)c1ccc(OC)cc1)(Cc1ccccc1)c1ccccc1
Title of publication	Catalytic Asymmetric Synthesis of Tertiary Alkyl Fluorides: Negishi Cross-Couplings of Racemic α,α-Dihaloketones.
Authors of publication	Liang, Yufan; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5520 - 5524
a	5.8612 ± 0.0001 Å
b	15.7648 ± 0.0003 Å
c	18.3237 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1693.12 ± 0.13 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0238
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121574.cif
110343	2014-04-18	cif/ Updating files of 4121570, 4121571, 4121572, 4121573, 4121574 Original log message: Adding full bibliography for 4121570--4121574.cif.	4121574.cif
108579	2014-04-02	cif/ Adding structures of 4121574 via cif-deposit CGI script.	4121574.cif