Crystallography Open Database

Information card for entry 1553217

Preview

Coordinates	1553217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 O5
Calculated formula	C20 H16 O5
SMILES	O1/C(c2c(/C1=C(/c1ccccc1)C(=O)OC)cccc2)=C\C(=O)OC
Title of publication	Double carboxylation of o-alkynyl acetophenone with carbon dioxide
Authors of publication	Zhang, Wen-Zhen; Yang, Ming-Wang; Yang, Xu-Tong; Shi, Ling-Long; Wang, Hui-Bo; Lu, Xiao-Bing
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	217
a	7.1154 ± 0.0003 Å
b	11.1585 ± 0.0005 Å
c	11.1645 ± 0.0005 Å
α	107.811 ± 0.003°
β	95.51 ± 0.003°
γ	91.238 ± 0.003°
Cell volume	838.83 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1331
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1553217.html