Crystallography Open Database

Information card for entry 4037836

Preview

Coordinates	4037836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O3
Calculated formula	C22 H19 N O3
SMILES	o1c2ccccc2c2cnc3c(c12)ccc(c3)/C=C/C(=O)OC(C)(C)C
Title of publication	One-Pot Cross-Coupling/C‒H Functionalization Reactions: Quinoline as a Substrate and Ligand through N‒Pd Interaction
Authors of publication	Shanahan, Rachel M.; Hickey, Aobha; Bateman, Lorraine M.; Light, Mark E.; McGlacken, Gerard P.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	5.6018 ± 0.0002 Å
b	10.0673 ± 0.0005 Å
c	16.0613 ± 0.0008 Å
α	106.886 ± 0.004°
β	91.313 ± 0.004°
γ	99.947 ± 0.004°
Cell volume	851.12 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0953
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.314
Diffraction radiation probe	x-ray
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
247161 (current)	2020-01-24	cif/ Adding structures of 4037834, 4037835, 4037836, 4037837, 4037838 via cif-deposit CGI script.	4037836.cif