Crystallography Open Database

Information card for entry 4121570

Preview

Structure parameters

Formula	C21 H17 F O
Calculated formula	C21 H17 F O
SMILES	F[C@@](C(=O)c1ccccc1)(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	5.8949 ± 0.0001 Å
b	15.2807 ± 0.0003 Å
c	17.2167 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1550.85 ± 0.12 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	0.0258
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121570.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121570.cif
110343	2014-04-18	cif/ Updating files of 4121570, 4121571, 4121572, 4121573, 4121574 Original log message: Adding full bibliography for 4121570--4121574.cif.	4121570.cif
108575	2014-04-02	cif/ Adding structures of 4121570 via cif-deposit CGI script.	4121570.cif