Crystallography Open Database

Information card for entry 4028635

Preview

Coordinates	4028635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl0 N2 O2
Calculated formula	C9.06667 H19.2 Cl0.533333 N0.533333
SMILES	[Cl-].C(CCCCCCC[C@H]1[NH2+][C@@H](CCC1)C)CCC
Title of publication	Removal of the Pyridine Directing Group from α-Substituted N-(Pyridin-2-yl)piperidines Obtained via Directed Ru-Catalyzed sp3 C-H Functionalization
Authors of publication	Veerle Smout; Aldo Peschiulli; Stefan Verbeeck; Emily A. Mitchell; Wouter Herrebout; Patrick Bultinck; Christophe M. L. Vande Velde; Didier Berthelot; Lieven Meerpoel; Bert U. W. Maes
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9803 - 9814
a	7.4578 ± 0.0007 Å
b	9.7077 ± 0.0008 Å
c	50.505 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3656.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0679
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4028635.cif
94834	2014-01-28	cif/ Adding structures of 4028635 via cif-deposit CGI script.	4028635.cif