Crystallography Open Database

Information card for entry 7156099

Preview

Coordinates	7156099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2 O4 S
Calculated formula	C17 H14 N2 O4 S
SMILES	S1[C@@H]([C@H](N(/C1=C/N(=O)=O)c1ccccc1)c1ccccc1)C(=O)O.S1[C@H]([C@@H](N(/C1=C/N(=O)=O)c1ccccc1)c1ccccc1)C(=O)O
Title of publication	Catalyst-free synthesis of thiazolidines via sequential hydrolysis/rearrangement reactions of 5-arylidenethiazolidin-4-ones at room temperature.
Authors of publication	Zeng, Fanxun; Zhang, Letian; Shao, Xusheng; Li, Zhong; Xu, Xiaoyong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	11
Pages of publication	1932 - 1938
a	7.6656 ± 0.0016 Å
b	19.475 ± 0.004 Å
c	10.707 ± 0.002 Å
α	90°
β	93.755 ± 0.004°
γ	90°
Cell volume	1595 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0607
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
230867 (current)	2019-11-17	cif/ Updating files of 7156099 Original log message: Adding full bibliography for 7156099.cif.	7156099.cif
206267	2018-02-07	cif/ Adding structures of 7156099 via cif-deposit CGI script.	7156099.cif