Crystallography Open Database

Information card for entry 4022773

Preview

Coordinates	4022773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H31 Cl4 N3 O4 S
Calculated formula	C35 H31 Cl4 N3 O4 S
SMILES	s1c2[C@@H]3C(=O)N(C(=O)[C@@H]3[C@@H]([C@@H]([C@@H]3C(=O)N(C(=O)C3)c3ccccc3)c2nc1C)c1ccc(cc1)C)c1ccccc1.C(Cl)Cl.C(Cl)Cl.s1c2[C@H]3C(=O)N(C(=O)[C@H]3[C@H]([C@H]([C@H]3C(=O)N(C(=O)C3)c3ccccc3)c2nc1C)c1ccc(cc1)C)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Diels-Alder Reactions of 4-Alkenylthiazoles: A New Approach to Thiazole Functionalization
Authors of publication	Mateo Alajarín; José Cabrera; Aurelia Pastor; Pilar Sánchez-Andrada; Delia Bautista
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2097 - 2105
a	13.266 ± 0.0006 Å
b	13.1031 ± 0.0006 Å
c	19.4948 ± 0.0009 Å
α	90°
β	93.459 ± 0.002°
γ	90°
Cell volume	3382.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
178406 (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 4/02/27.	4022773.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022773.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022773.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4022773.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022773.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022773.cif