Crystallography Open Database

Information card for entry 7116640

Preview

Coordinates	7116640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 O4
Calculated formula	C17 H14 O4
SMILES	c1(ccccc1)C(=O)C(=O)OC(C(=O)c1ccccc1)C
Title of publication	Copper-catalyzed direct alpha-ketoesterification of propiophenones with acetophenones via C(sp^3^)-H oxidative cross-coupling
Authors of publication	Juan Du; Xiuli Zhang; Xi Sun; Lei Wang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	4372
a	7.761 ± 0.005 Å
b	9.02 ± 0.006 Å
c	21.077 ± 0.013 Å
α	90°
β	97.965 ± 0.011°
γ	90°
Cell volume	1461.2 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0941
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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