Crystallography Open Database

Information card for entry 7217316

Preview

Coordinates	7217316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O2
Calculated formula	C22 H20 N2 O2
SMILES	c12ccc(cc1[C@@H](C[C@H](c1cccc(c1)N(=O)=O)N2)c1ccccc1)C.c12ccc(cc1[C@H](C[C@@H](c1cccc(c1)N(=O)=O)N2)c1ccccc1)C
Title of publication	Mechanochemical milling promoted solvent-free imino Diels‒Alder reaction catalyzed by FeCl3: diastereoselective synthesis of cis-2, 4-diphenyl-1,2,3,4-tetrahydroquinolines
Authors of publication	Tan, Ya-Jun; Zhang, Ze; Wang, Fang-Jian; Wu, Hao-Hao; Li, Qing-Hai
Journal of publication	RSC Advances
Year of publication	2014
a	15.3627 ± 0.0013 Å
b	9.0461 ± 0.0008 Å
c	15.4985 ± 0.0013 Å
α	90°
β	107.385 ± 0.001°
γ	90°
Cell volume	2055.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
180504 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/73.	7217316.cif
121119	2014-08-05	cif/ Adding structures of 7217316, 7217317 via cif-deposit CGI script.	7217316.cif