Crystallography Open Database

Information card for entry 4132242

Preview

Coordinates	4132242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 Cl N
Calculated formula	C19 H24 Cl N
SMILES	[Cl-].[NH2+]1C[C@@H]([C@@H](CC1)[C@@H](C)c1ccccc1)c1ccccc1
Title of publication	Asymmetric Cu-Catalyzed 1,4-Dearomatization of Pyridines and Pyridazines without Preactivation of the Heterocycle or Nucleophile.
Authors of publication	Gribble, Jr, Michael W; Guo, Sheng; Buchwald, Stephen L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	15
Pages of publication	5057 - 5060
a	10.8999 ± 0.0009 Å
b	5.6054 ± 0.0005 Å
c	13.3076 ± 0.0011 Å
α	90°
β	91.6866 ± 0.0014°
γ	90°
Cell volume	812.72 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242243 (current)	2019-11-26	cif/ Adding structures of 4132242 via cif-deposit CGI script.	4132242.cif