Crystallography Open Database

Information card for entry 4125186

Preview

Coordinates	4125186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N
Calculated formula	C20 H15 N
SMILES	n1cccc2ccc(c(c12)c1cccc2ccccc12)C
Title of publication	Kinetic Resolution of Axially Chiral 5- or 8-Substituted Quinolines via Asymmetric Transfer Hydrogenation.
Authors of publication	Wang, Jie; Chen, Mu-Wang; Ji, Yue; Hu, Shu-Bo; Zhou, Yong-Gui
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	33
Pages of publication	10413 - 10416
a	7.3982 ± 0.0009 Å
b	7.3861 ± 0.001 Å
c	27.199 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1486.3 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
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	0.0845
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2337
Weighted residual factors for all reflections included in the refinement	0.2459
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187924 (current)	2016-11-06	cif/ Updating files of 4125185, 4125186 Original log message: Adding full bibliography for 4125185--4125186.cif.	4125186.cif
185811	2016-08-16	cif/ Adding structures of 4125186 via cif-deposit CGI script.	4125186.cif