Crystallography Open Database

Information card for entry 4519166

4519165 << 4519166 >> 4519167

Preview

Coordinates	4519166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H50 N2
Calculated formula	C31 H50 N2
SMILES	N#CCC[C@]1(CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C)C#N
Title of publication	Nickel-Catalyzed Regiodivergent Cyanation of Allylic Alcohols: Scope, Mechanism, and Application to the Synthesis of 1,n-Dinitriles
Authors of publication	Long, Jinguo; Xia, Shaomiao; Wang, Ting; Cheng, Gui-Juan; Fang, Xianjie
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	13880 - 13890
a	6.4329 ± 0.0001 Å
b	12.0639 ± 0.0002 Å
c	35.625 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2764.71 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0344
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
271032 (current)	2021-12-03	cif/ Adding structures of 4519166 via cif-deposit CGI script.	4519166.cif