Crystallography Open Database

Information card for entry 1567191

Preview

Coordinates	1567191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N3 O3
Calculated formula	C29 H27 N3 O3
SMILES	O=C1N(N=C([C@]21[C@@H](N(c1c([C@@H]2C=C)cc(cc1)C)C(=O)OC)c1ccccc1)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	9.75496 ± 0.00019 Å
b	13.6686 ± 0.0003 Å
c	18.7757 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2503.49 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1567191.cif
276370	2022-06-29	cif/ Adding structures of 1567188, 1567189, 1567190, 1567191 via cif-deposit CGI script.	1567191.cif