Crystallography Open Database

Information card for entry 7152284

Preview

Coordinates	7152284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2
Calculated formula	C20 H22 N2
SMILES	N1([C@@H](C[C@@H](CC1)c1ccccc1)CC#N)Cc1ccccc1.N1([C@H](C[C@H](CC1)c1ccccc1)CC#N)Cc1ccccc1
Title of publication	Radical-mediated nitrile translocation as the key step in the stereoselective transformation of 2-(4-chloro-2-cyanobutyl)aziridines to methyl cis-(1-arylmethyl-4-phenylpiperidin-2-yl)acetates.
Authors of publication	Vervisch, Karel; D'hooghe, Matthias; Törnroos, Karl W; De Kimpe, Norbert
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	16
Pages of publication	3308 - 3314
a	5.7575 ± 0.0003 Å
b	10.4335 ± 0.0005 Å
c	14.3548 ± 0.0007 Å
α	74.944 ± 0.001°
β	84.193 ± 0.001°
γ	77.533 ± 0.001°
Cell volume	812.14 ± 0.07 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7152284.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152284.cif
52221	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152284 via cif-deposit CGI script.	7152284.cif