Crystallography Open Database

Information card for entry 4510603

Preview

Coordinates	4510603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N O2.5 S2
Calculated formula	C12 H12 N O2.5 S2
SMILES	S1C2=C(S[C@H](O)C[C@H]2c2ccccc2)NC1=O.O
Title of publication	Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.
Authors of publication	Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei
Journal of publication	ACS combinatorial science
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	298 - 308
a	11.1316 ± 0.0003 Å
b	7.8164 ± 0.0002 Å
c	14.689 ± 0.0004 Å
α	90°
β	97.406 ± 0.002°
γ	90°
Cell volume	1267.41 ± 0.06 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510603.cif
113078	2014-05-08	cif/ Adding structures of 4510603 via cif-deposit CGI script.	4510603.cif