Crystallography Open Database

Information card for entry 4121571

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Structure parameters

Formula	C24 H23 F O
Calculated formula	C24 H23 F O
SMILES	F[C@@]([C@@](O)(c1ccccc1)CC=C)(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	16.777 ± 0.006 Å
b	15.082 ± 0.005 Å
c	15.6 ± 0.006 Å
α	90°
β	110.639 ± 0.006°
γ	90°
Cell volume	3694 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4121571.cif
179017	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121571.cif
110343	2014-04-18	cif/ Updating files of 4121570, 4121571, 4121572, 4121573, 4121574 Original log message: Adding full bibliography for 4121570--4121574.cif.	4121571.cif
108576	2014-04-02	cif/ Adding structures of 4121571 via cif-deposit CGI script.	4121571.cif