Crystallography Open Database

Information card for entry 4134685

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Structure parameters

Formula	C23 H18 F4 O
Calculated formula	C23 H18 F4 O
Title of publication	Copper-Catalyzed Direct C-H Alkylation of Polyfluoroarenes by Using Hydrocarbons as an Alkylating Source.
Authors of publication	Xie, Weilong; Heo, Joon; Kim, Dongwook; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	16
Pages of publication	7487 - 7496
a	13.666 ± 0.003 Å
b	8.146 ± 0.0016 Å
c	16.531 ± 0.003 Å
α	90°
β	98.73 ± 0.03°
γ	90°
Cell volume	1819 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.73 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134685.cif
251457	2020-05-04	cif/ Updating files of 4134682, 4134683, 4134684, 4134685 Original log message: Adding full bibliography for 4134682--4134685.cif.	4134685.cif
250715	2020-04-14	cif/ Adding structures of 4134685 via cif-deposit CGI script.	4134685.cif