Crystallography Open Database

Information card for entry 4124279

Preview

Structure parameters

Common name	NTK-IV-86-I
Formula	C18 H14 N2
Calculated formula	C18 H14 N2
SMILES	n1cc(cc2c1cccc2)[C@@H](C#N)Cc1ccccc1
Title of publication	Nickel-Catalyzed Asymmetric Reductive Cross-Coupling between Heteroaryl Iodides and α-Chloronitriles.
Authors of publication	Kadunce, Nathaniel T.; Reisman, Sarah E.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150813153136005
a	7.8946 ± 0.0006 Å
b	12.0793 ± 0.0009 Å
c	14.7171 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1403.44 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 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	0.0277
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124279.cif
153467	2015-08-17	cif/ Adding structures of 4124279 via cif-deposit CGI script.	4124279.cif