Crystallography Open Database

Information card for entry 7151149

Preview

Coordinates	7151149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O4 S
Calculated formula	C17 H23 N O4 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]2[C@H](CC1)CC(=O)OC2(C)C.c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]2[C@@H](CC1)CC(=O)OC2(C)C
Title of publication	Stereoselective synthesis of 3,4-disubstituted and 3,4,5-trisubstituted piperidines by Lewis acid-catalysed ene cyclisation of 4-aza-1,7-dienes.
Authors of publication	Walker, Stephen M.; Williams, Jodi T.; Russell, Alexander G.; Kariuki, Benson M.; Snaith, John S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	18
Pages of publication	2925 - 2931
a	6.1394 ± 0.0008 Å
b	21.563 ± 0.003 Å
c	13.0265 ± 0.0014 Å
α	90°
β	102.48 ± 0.008°
γ	90°
Cell volume	1683.8 ± 0.4 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2196
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180297 (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 7/15/11.	7151149.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151149.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151149.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151149.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151149.cif