Crystallography Open Database

Information card for entry 1566899

Preview

Coordinates	1566899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 F3 O3
Calculated formula	C22 H17 F3 O3
Title of publication	Radical 1,2,3-Tricarbofunctionalization of α-Vinyl-β-Ketoesters Enabled by Carbon Shift from All-carbon Quaternary Center
Authors of publication	Zhang, Qi; Chiou, Mong-Feng; Ye, Changqing; Yuan, Xiaobin; Li, Yajun; Bao, Hongli
Journal of publication	Chemical Science
Year of publication	2022
a	11.6118 ± 0.0011 Å
b	9.7486 ± 0.0008 Å
c	17.4474 ± 0.0016 Å
α	90°
β	102.403 ± 0.009°
γ	90°
Cell volume	1928.9 ± 0.3 Å³
Cell temperature	290 ± 0.14 K
Ambient diffraction temperature	290 ± 0.14 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	0.073
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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