Crystallography Open Database

Information card for entry 1567188

Preview

Coordinates	1567188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N3 O3
Calculated formula	C28 H25 N3 O3
SMILES	O=C1N(N=C([C@]21[C@H](c1ccccc1N([C@H]2c1ccccc1)C(=O)OC)C=C)C)c1ccccc1.O=C1N(N=C([C@@]21[C@@H](c1ccccc1N([C@@H]2c1ccccc1)C(=O)OC)C=C)C)c1ccccc1
Title of publication	Ligand-dependent, palladium-catalyzed stereodivergent synthesis of chiral tetrahydroquinolines.
Authors of publication	Wang, Yue; Li, Er-Qing; Duan, Zheng
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	27
Pages of publication	8131 - 8136
a	12.6477 ± 0.0006 Å
b	12.7165 ± 0.0003 Å
c	19.2801 ± 0.001 Å
α	90°
β	130.968 ± 0.008°
γ	90°
Cell volume	2341.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0584
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
277097 (current)	2022-08-06	cif/ Updating files of 1567188, 1567189, 1567190, 1567191 Original log message: Adding full bibliography for 1567188--1567191.cif.	1567188.cif
276370	2022-06-29	cif/ Adding structures of 1567188, 1567189, 1567190, 1567191 via cif-deposit CGI script.	1567188.cif