Crystallography Open Database

Information card for entry 7153572

Preview

Coordinates	7153572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 F2 O
Calculated formula	C10 H8 F2 O
SMILES	F/C(=C\C)C(=O)c1ccc(F)cc1
Title of publication	Rh-catalyzed allylic C-F bond activation: the stereoselective synthesis of trisubstituted monofluoroalkenes and a mechanism study.
Authors of publication	Zhang, He; Lin, Jin-Hong; Xiao, Ji-Chang; Gu, Yu-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	4
Pages of publication	581 - 588
a	37.981 ± 0.008 Å
b	3.8785 ± 0.0008 Å
c	11.276 ± 0.002 Å
α	90°
β	97.157 ± 0.003°
γ	90°
Cell volume	1648.1 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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