Crystallography Open Database

Information card for entry 7152240

Preview

Coordinates	7152240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Cl2 N2
Calculated formula	C18 H20 Cl2 N2
SMILES	Clc1ccc([C@@H]2N(C)C[C@@H](N(C)C2)c2ccc(Cl)cc2)cc1.Clc1ccc([C@H]2N(C)C[C@H](N(C)C2)c2ccc(Cl)cc2)cc1
Title of publication	One-pot preparation of piperazines by regioselective ring-opening of non-activated arylaziridines.
Authors of publication	Trinchera, Piera; Musio, Biagia; Degennaro, Leonardo; Moliterni, Anna; Falcicchio, Aurelia; Luisi, Renzo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	10
Pages of publication	1962 - 1965
a	9.783 ± 0.003 Å
b	13.775 ± 0.003 Å
c	12.7176 ± 0.0012 Å
α	90°
β	90.574 ± 0.018°
γ	90°
Cell volume	1713.7 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2083
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152240.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152240.cif
37733	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7152239, 7152240, 7152241 via cif-deposit CGI script.	7152240.cif