Crystallography Open Database

Information card for entry 4024502

Preview

Coordinates	4024502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 Cl2 N7 O3 S
Calculated formula	C30 H31 Cl2 N7 O3 S
SMILES	[C@@H]1(C(=C(C([C@@H]([C@]21C(=O)NC(=O)S2)c1ccc(cc1)Cl)(C#N)C#N)N)C#N)c1ccc(cc1)Cl.CCNCC.CN(C=O)C.[C@H]1(C(=C(C([C@H]([C@@]21C(=O)NC(=O)S2)c1ccc(cc1)Cl)(C#N)C#N)N)C#N)c1ccc(cc1)Cl.CCNCC.CN(C=O)C
Title of publication	Synthesis of Dihydrothiophenes or Spirocyclic Compounds by Domino Reactions of 1,3-Thiazolidinedione
Authors of publication	Jing Sun; Li-Li Zhang; Er-Yan Xia; Chao-Guo Yan
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	3398 - 3401
a	23.222 ± 0.016 Å
b	13.94 ± 0.01 Å
c	21.503 ± 0.015 Å
α	90°
β	111.936 ± 0.009°
γ	90°
Cell volume	6457 ± 8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0766
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
178424 (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 4/02/45.	4024502.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024502.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024502.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.	4024502.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.	4024502.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024502.cif