Crystallography Open Database

Information card for entry 4132384

Preview

Coordinates	4132384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O
Calculated formula	C21 H20 N2 O
SMILES	N(C(=O)[C@@H]([C@H](c1ccccc1)C=C)C)c1cccc2cccnc12.N(C(=O)[C@H]([C@@H](c1ccccc1)C=C)C)c1cccc2cccnc12
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	19.5302 ± 0.0014 Å
b	19.5302 ± 0.0014 Å
c	18.7188 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	7139.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.2637
Weighted residual factors for all reflections included in the refinement	0.2904
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
242367 (current)	2019-11-26	cif/ Adding structures of 4132384 via cif-deposit CGI script.	4132384.cif