Crystallography Open Database

Information card for entry 4132382

Preview

Coordinates	4132382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 O
Calculated formula	C20 H17 N3 O
SMILES	C(#N)c1ccc(cc1)CCCC(=O)Nc1cccc2cccnc12
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	23.384 ± 0.005 Å
b	4.7955 ± 0.0011 Å
c	29.08 ± 0.006 Å
α	90°
β	94.542 ± 0.003°
γ	90°
Cell volume	3250.7 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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