Crystallography Open Database

Information card for entry 4028692

Preview

Coordinates	4028692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl N O4
Calculated formula	C22 H18 Cl N O4
SMILES	Clc1ccc(C2=C(C[C@H]3[C@@H]2C(=O)N(c2ccccc2)C3=O)C(=O)OCC)cc1.Clc1ccc(C2=C(C[C@@H]3[C@H]2C(=O)N(c2ccccc2)C3=O)C(=O)OCC)cc1
Title of publication	Highly Chemoselective Rauhut-Currier Reaction between Maleimides and Enones and Dual Phosphine-Mediated One-Pot Synthesis of Bicyclic and Polycyclic Skeletons
Authors of publication	Rong Zhou; Jianfang Wang; Jia Yu; Zhengjie He
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10596 - 10604
a	17.561 ± 0.004 Å
b	7.9588 ± 0.0016 Å
c	13.637 ± 0.003 Å
α	90°
β	91.7 ± 0.03°
γ	90°
Cell volume	1905.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028692.cif
94920	2014-01-28	cif/ Adding structures of 4028692 via cif-deposit CGI script.	4028692.cif