Crystallography Open Database

Information card for entry 4132241

Preview

Coordinates	4132241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2
Calculated formula	C18 H18 N2
SMILES	c12[C@@H](CCn1c1c(cccc1)n2)CCc1ccccc1
Title of publication	Enantioselective Ni-Al Bimetallic Catalyzed exo-Selective C-H Cyclization of Imidazoles with Alkenes.
Authors of publication	Wang, Yin-Xia; Qi, Shao-Long; Luan, Yu-Xin; Han, Xing-Wang; Wang, Shan; Chen, Hao; Ye, Mengchun
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5360 - 5364
a	8.57436 ± 0.00015 Å
b	6.43605 ± 0.00018 Å
c	13.5714 ± 0.0003 Å
α	90°
β	97.6815 ± 0.0017°
γ	90°
Cell volume	742.22 ± 0.03 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294.15 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	0.0449
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242242 (current)	2019-11-26	cif/ Adding structures of 4132241 via cif-deposit CGI script.	4132241.cif