Crystallography Open Database

Information card for entry 4124457

Preview

Coordinates	4124457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 F9 O2
Calculated formula	C24 H21 F9 O2
SMILES	FC(F)(/C=C(\c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F
Title of publication	Pd-Catalyzed Stereoselective Carboperfluoroalkylation of Alkynes.
Authors of publication	Li, Zhaodong; García-Domínguez, Andrés; Nevado, Cristina
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	36
Pages of publication	11610 - 11613
a	15.7065 ± 0.0004 Å
b	5.75911 ± 0.00017 Å
c	26.4848 ± 0.0006 Å
α	90°
β	104.419 ± 0.002°
γ	90°
Cell volume	2320.23 ± 0.11 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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