Crystallography Open Database

Information card for entry 4513936

Preview

Coordinates	4513936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 I2 N2
Calculated formula	C20 H20 I2 N2
SMILES	Ic1ccc(N2[C@H]3[C@@H](CC2)[C@@H]2N(c4c3cc(I)cc4)CCC2)cc1
Title of publication	Counteranion-Controlled Unprecedented Diastereo- and Enantioselective Tandem Formal Povarov Reaction for Construction of Bioactive Octahydro-Dipyrroloquinolines
Authors of publication	Yu, Xiao-Long; Kuang, Liping; Chen, Su; Zhu, Xiao-Long; Li, Zhong-Liang; Tan, Bin; Liu, Xin-Yuan
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	6182
a	8.0059 ± 0.0011 Å
b	12.7607 ± 0.0017 Å
c	18.742 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1914.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0347
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
185871 (current)	2016-08-18	cif/ Adding structures of 4513936 via cif-deposit CGI script.	4513936.cif