Crystallography Open Database

Information card for entry 4037835

Preview

Coordinates	4037835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 N O
Calculated formula	C21 H13 N O
SMILES	o1c2ccccc2c2cnc3c(c12)ccc(c3)c1ccccc1
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	10.7953 ± 0.0004 Å
b	5.0922 ± 0.0002 Å
c	25.8426 ± 0.0009 Å
α	90°
β	94.918 ± 0.003°
γ	90°
Cell volume	1415.38 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0808
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4037835.cif