Crystallography Open Database

Information card for entry 1542944

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Structure parameters

Formula	C16 H11 F5 O
Calculated formula	C16 H11 F5 O
SMILES	c1(c(c(c(c(c1CC1(COc2ccccc12)C)F)F)F)F)F
Title of publication	Palladium-Catalyzed Domino Heck/Intermolecular C-H Bond Functionalization: Efficient Synthesis of Alkylated Polyfluoroarene Derivatives.
Authors of publication	Wu, Xin-Xing; Chen, Wen-Long; Shen, Yi; Chen, Si; Xu, Peng-Fei; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1784 - 1787
a	22.905 ± 0.004 Å
b	7.8263 ± 0.0009 Å
c	15.601 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2796.7 ± 0.7 Å³
Cell temperature	273.77 ± 0.1 K
Ambient diffraction temperature	273.77 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.201
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2207
Weighted residual factors for all reflections included in the refinement	0.2986
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542944.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1542944.cif
182524	2016-05-04	cif/ Updating files of 1542943, 1542944 Original log message: Adding full bibliography for 1542943--1542944.cif.	1542944.cif
180207	2016-03-26	cif/ Adding structures of 1542944 via cif-deposit CGI script.	1542944.cif