Crystallography Open Database

Information card for entry 4510602

Preview

Coordinates	4510602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O3 S
Calculated formula	C21 H17 N O3 S
SMILES	S1[C@]2([C@H](c3ccccc3)CC=C(C=O)[C@H]2c2ccccc2)C(=O)NC1=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	9.8991 ± 0.001 Å
b	9.8991 ± 0.001 Å
c	19.413 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1902.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.744
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
179653 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06.	4510602.cif
113077	2014-05-08	cif/ Adding structures of 4510602 via cif-deposit CGI script.	4510602.cif