Crystallography Open Database

Information card for entry 4519165

4519164 << 4519165 >> 4519166

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Coordinates	4519165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2
Calculated formula	C19 H18 N2
SMILES	c1(ccccc1)c1ccc(cc1)[C@H](CCCCC#N)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	5.693 ± 0.002 Å
b	7.6997 ± 0.0014 Å
c	17.596 ± 0.004 Å
α	90°
β	90.139 ± 0.016°
γ	90°
Cell volume	771.3 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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