Crystallography Open Database

Information card for entry 7104922

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Structure parameters

Formula	C20 H18 O5
Calculated formula	C20 H18 O5
SMILES	O(c1c(C(=O)CC(=C)C(=O)OCC)cccc1)C(=O)c1ccccc1
Title of publication	PPh3-catalyzed unexpected alpha-addition reaction of 1-(o-hydroxyaryl)-1,3-diketones to terminal alkynoates: a straightforward synthesis of multifunctional vinylesters.
Authors of publication	Meng, Ling-Guo; Hu, Bin; Wu, Quan-Ping; Liang, Mao; Xue, Song
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal issue	40
Pages of publication	6089 - 6091
a	11.165 ± 0.005 Å
b	6.291 ± 0.005 Å
c	13.51 ± 0.005 Å
α	90 ± 0.005°
β	114.011 ± 0.005°
γ	90 ± 0.005°
Cell volume	866.8 ± 0.9 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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