Crystallography Open Database

Information card for entry 4132240

Preview

Coordinates	4132240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O2
Calculated formula	C22 H29 N O2
SMILES	N#CC(=C)[C@@]1(O)[C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1)C
Title of publication	Nickel-Catalyzed Highly Regioselective Hydrocyanation of Terminal Alkynes with Zn(CN)<sub>2</sub> Using Water as the Hydrogen Source.
Authors of publication	Zhang, Xingjie; Xie, Xin; Liu, Yuanhong
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7385 - 7389
a	7.7684 ± 0.0002 Å
b	10.9017 ± 0.0003 Å
c	21.8627 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1851.53 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0376
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
242241 (current)	2019-11-26	cif/ Adding structures of 4132240 via cif-deposit CGI script.	4132240.cif