Crystallography Open Database

Information card for entry 4026187

Preview

Coordinates	4026187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 O6 S
Calculated formula	C23 H26 N2 O6 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)N[C@H]([C@@H](C(=O)C)CN1C(=O)CCC1=O)c1ccc(cc1)OC.c1(ccc(C)cc1)S(=O)(=O)N[C@@H]([C@H](C(=O)C)CN1C(=O)CCC1=O)c1ccc(cc1)OC
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	28.1546 ± 0.0007 Å
b	8.2808 ± 0.0002 Å
c	21.8419 ± 0.0005 Å
α	90°
β	118.169 ± 0.001°
γ	90°
Cell volume	4489.14 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4026187.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026187.cif
38537	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026187 via cif-deposit CGI script.	4026187.cif