Crystallography Open Database

Information card for entry 1506773

Preview

Coordinates	1506773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 N2 O3
Calculated formula	C18 H26 N2 O3
SMILES	N1([C@@H]2[C@H]([C@H]([C@H]([C@H]1C)C=C2)CO)CO)/C(=N/C)c1ccccc1.O.N1([C@H]2[C@@H]([C@@H]([C@@H]([C@@H]1C)C=C2)CO)CO)/C(=N/C)c1ccccc1.O
Title of publication	A Diels-Alder approach to the stereoselective synthesis of 2,3,5,6-tetra- and 2,3,4,5,6-pentasubstituted piperidines.
Authors of publication	Sales, Marcelo; Charette, André B
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	26
Pages of publication	5773 - 5776
a	7.6022 ± 0.0001 Å
b	9.2365 ± 0.0002 Å
c	12.431 ± 0.0002 Å
α	102.263 ± 0.001°
β	96.458 ± 0.001°
γ	100.565 ± 0.001°
Cell volume	828.02 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506773.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506773.cif
50580	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506773 via cif-deposit CGI script.	1506773.cif