Crystallography Open Database

Information card for entry 7129217

Preview

Coordinates	7129217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Cl N2 O
Calculated formula	C21 H19 Cl N2 O
SMILES	Clc1cc(N2CCCCC2)c2nc(C(=O)c3ccccc3)ccc2c1
Title of publication	Copper(I)-catalyzed tandem synthesis of 2-acylquinolines from 2-ethynylanilines and glyoxals.
Authors of publication	Wang, Guanghui; Jia, Jian; Liu, Gang; Yu, Mingwu; Chu, Xiaoxiao; Liu, Xiguang; Zhao, Ximei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	89
Pages of publication	11811 - 11814
a	9.9491 ± 0.0003 Å
b	8.2942 ± 0.0002 Å
c	11.528 ± 0.0004 Å
α	90°
β	111.243 ± 0.004°
γ	90°
Cell volume	886.65 ± 0.05 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270544 (current)	2021-11-10	cif/ Adding structures of 7129217 via cif-deposit CGI script.	7129217.cif