Crystallography Open Database

Information card for entry 4030579

Preview

Coordinates	4030579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O2
Calculated formula	C19 H16 O2
SMILES	o1c2c(cc(/C=C/c3cc(ccc3)C)c1=O)cc(cc2)C
Title of publication	Regioselective palladium-catalyzed decarboxylative cross-coupling reaction of alkenyl acids with coumarins: synthesis of 3-styrylcoumarin compounds.
Authors of publication	Wang, Xu; Li, Shen-Yan; Pan, Ying-Ming; Wang, Heng-Shan; Chen, Zhen-Feng; Huang, Ke-Bin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2407 - 2412
a	14.518 ± 0.01 Å
b	6.084 ± 0.004 Å
c	20.729 ± 0.01 Å
α	90°
β	128.85 ± 0.03°
γ	90°
Cell volume	1425.9 ± 1.6 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
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	0.1024
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.0792
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
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030579.cif
132917	2015-03-04	cif/ Updating files of 4030579 Original log message: Adding full bibliography for 4030579.cif.	4030579.cif
130743	2015-02-04	cif/ Adding structures of 4030579 via cif-deposit CGI script.	4030579.cif