Crystallography Open Database

Information card for entry 4124755

Preview

Coordinates	4124755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	O(c1cccc2N3C(C=Cc12)=C(C[C@@H]3C=C)C(=O)OC)C
Title of publication	Iridium-Catalyzed Intramolecular Asymmetric Allylic Dearomatization Reaction of Pyridines, Pyrazines, Quinolines, and Isoquinolines.
Authors of publication	Yang, Ze-Peng; Wu, Qing-Feng; Shao, Wen; You, Shu-Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	50
Pages of publication	15899 - 15906
a	6.4071 ± 0.0001 Å
b	14.3158 ± 0.0002 Å
c	15.2126 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1395.34 ± 0.03 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0311
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
173581 (current)	2016-01-06	cif/ Updating files of 4124755 Original log message: Adding full bibliography for 4124755.cif.	4124755.cif
171379	2015-12-10	cif/ Adding structures of 4124755 via cif-deposit CGI script.	4124755.cif