Crystallography Open Database

Information card for entry 4132381

Preview

Coordinates	4132381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N2 O2
Calculated formula	C31 H34 N2 O2
SMILES	c1ccc2cccc(c2n1)NC(=O)CCCc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2cc1
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	33.63 ± 0.004 Å
b	7.9364 ± 0.0009 Å
c	20.078 ± 0.003 Å
α	90°
β	115.091 ± 0.004°
γ	90°
Cell volume	4853.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242364 (current)	2019-11-26	cif/ Adding structures of 4132381 via cif-deposit CGI script.	4132381.cif