Crystallography Open Database

Information card for entry 4026188

Preview

Coordinates	4026188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2 O5 S
Calculated formula	C22 H24 N2 O5 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](C(=O)C)CN1C(=O)CCC1=O.c1(ccc(C)cc1)S(=O)(=O)N[C@H](c1ccccc1)[C@H](C(=O)C)CN1C(=O)CCC1=O
Title of publication	Organocatalytic Tandem Three-Component Reaction of Imine, Alkyl Vinyl Ketone, and Imide via aza-Baylis-Hillman Reaction
Authors of publication	Siang-en Syu; Yu-Ting Lee; Yeong-Jiunn Jang; Wenwei Lin
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2888 - 2891
a	10.0542 ± 0.0003 Å
b	18.2032 ± 0.0006 Å
c	23.872 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4369 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.2543
Goodness-of-fit parameter for all reflections included in the refinement	0.827
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
178440 (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 4/02/61.	4026188.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026188.cif
38538	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026188 via cif-deposit CGI script.	4026188.cif