Crystallography Open Database

Information card for entry 4026190

Preview

Coordinates	4026190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Br N2 O5 S
Calculated formula	C22 H23 Br N2 O5 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)N[C@@H](c1ccc(cc1)Br)[C@@H](C(=O)C)CN1C(=O)CCC1=O.c1(ccc(C)cc1)S(=O)(=O)N[C@H](c1ccc(cc1)Br)[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	8.8982 ± 0.0004 Å
b	10.2771 ± 0.0005 Å
c	13.5859 ± 0.0006 Å
α	80.865 ± 0.003°
β	72.579 ± 0.003°
γ	72.938 ± 0.002°
Cell volume	1129.81 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4026190.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026190.cif
38540	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026190 via cif-deposit CGI script.	4026190.cif