Crystallography Open Database

Information card for entry 4036329

Preview

Coordinates	4036329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2
Calculated formula	C18 H18 N2
SMILES	c12ccccc1C[C@@H]1[C@@H]([C@H]3C[C@@H]1Nc1c3cccc1)N2.c12ccccc1C[C@H]1[C@H]([C@@H]3C[C@H]1Nc1c3cccc1)N2
Title of publication	A [2 + 3] Reductive Cyclodimerization of Quinoline by SmI2.
Authors of publication	Yella, Ramesh; Gottlieb, Hugo E.; Hoz, Shmaryahu
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8929 - 8932
a	26.293 ± 0.003 Å
b	26.293 ± 0.003 Å
c	10.119 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	6058.3 ± 1.5 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.121
Weighted residual factors for significantly intense reflections	0.2358
Weighted residual factors for all reflections included in the refinement	0.2372
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234557 (current)	2019-11-23	cif/ Adding structures of 4036329 via cif-deposit CGI script.	4036329.cif