Crystallography Open Database

Information card for entry 4132383

Preview

Coordinates	4132383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O
Calculated formula	C21 H20 N2 O
SMILES	O=C(Nc1c2ncccc2ccc1)[C@@H](C)[C@H](c1ccccc1)C=C.O=C(Nc1c2ncccc2ccc1)[C@H](C)[C@@H](c1ccccc1)C=C
Title of publication	Palladium-Catalyzed Regiocontrollable Reductive Heck Reaction of Unactivated Aliphatic Alkenes.
Authors of publication	Wang, Chengdong; Xiao, Guanlin; Guo, Tao; Ding, Yalan; Wu, Xiaojin; Loh, Teck-Peng
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9332 - 9336
a	13.6466 ± 0.0003 Å
b	9.3168 ± 0.0002 Å
c	27.5704 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3505.37 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
242366 (current)	2019-11-26	cif/ Adding structures of 4132383 via cif-deposit CGI script.	4132383.cif