Crystallography Open Database

Information card for entry 7112583

Preview

Coordinates	7112583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O2 S2
Calculated formula	C12 H10 O2 S2
SMILES	s1c(ccc1)C(=O)CCC(=O)c1cccs1
Title of publication	Synthesis of a novel thiophene derivative that induces cancer cell apoptosis through modulation of AKT and MAPK pathways
Authors of publication	Luo, Yi; Li, Xiaoling; Chen, Tianfeng; Wang, Yi; Zheng, Wenjie
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	9
Pages of publication	1143
a	5.6345 ± 0.0003 Å
b	6.2244 ± 0.0003 Å
c	16.3779 ± 0.0009 Å
α	90°
β	92.902 ± 0.004°
γ	90°
Cell volume	573.66 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112583.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112583.cif
111095	2014-04-20	cif/ Adding structures of 7112583 via cif-deposit CGI script.	7112583.cif