Crystallography Open Database

Information card for entry 1504764

Preview

Coordinates	1504764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O5 S
Calculated formula	C21 H23 N O5 S
SMILES	[C@@H]1(CC(=C([C@@H](C)N1S(=O)(=O)c1ccc(cc1)C)C(=O)OC)O)c1ccccc1.[C@H]1(CC(=C([C@H](C)N1S(=O)(=O)c1ccc(cc1)C)C(=O)OC)O)c1ccccc1
Title of publication	One-pot synthesis of functionalized piperid-4-ones: a four-component condensation.
Authors of publication	Clarke, Paul A.; Zaytsev, Andrey V.; Morgan, Tyson W.; Whitwood, Adrian C.; Wilson, Claire
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2877 - 2880
a	9.802 ± 0.0008 Å
b	10.6095 ± 0.0009 Å
c	10.8503 ± 0.0009 Å
α	88.983 ± 0.002°
β	63.266 ± 0.002°
γ	89.336 ± 0.002°
Cell volume	1007.59 ± 0.15 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	1504764.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504764.cif
42345	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504760, 1504761, 1504762, 1504763, 1504764 via cif-deposit CGI script.	1504764.cif