Crystallography Open Database

Information card for entry 4028508

Preview

Coordinates	4028508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F3 O2
Calculated formula	C16 H11 F3 O2
SMILES	c1(c(F)cc(F)cc1F)C(=C\C(=O)OC)\c1ccccc1
Title of publication	Synthesis of Trisubstituted Alkenes via Direct Oxidative Arene-Alkene Coupling
Authors of publication	Roderick C. Jones; Michał Gałęzowski; Donal F. O'Shea
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8044 - 8053
a	11.80816 ± 0.00009 Å
b	9.10166 ± 0.00006 Å
c	12.70852 ± 0.00009 Å
α	90°
β	103.658 ± 0.0007°
γ	90°
Cell volume	1327.21 ± 0.017 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0321
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4028508.html