Crystallography Open Database

Information card for entry 1556992

Preview

Coordinates	1556992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O4
Calculated formula	C18 H16 O4
SMILES	Oc1ccc(/C=C(\c2ccc(C(=O)C)cc2)C(=O)OC)cc1
Title of publication	Redox-neutral photochemical Heck-type arylation of vinylphenols activated by visible light
Authors of publication	Liang, Kangjiang; Li, Tao; Li, Na; Zhang, Yang; Shen, Lei; Ma, Zhixian; Xia, Chengfeng
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	8
Pages of publication	2130 - 2135
a	9.7263 ± 0.0008 Å
b	11.8883 ± 0.001 Å
c	24.935 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2883.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257301 (current)	2020-10-06	cif/ Updating files of 1556992 Original log message: Adding full bibliography for 1556992.cif.	1556992.cif
248871	2020-03-05	cif/ Updating files of 1556992 Original log message: Adding full bibliography for 1556992.cif.	1556992.cif
246720	2020-01-11	cif/ Adding structures of 1556992 via cif-deposit CGI script.	1556992.cif