Crystallography Open Database

Information card for entry 7225833

Preview

Coordinates	7225833.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl (E)-5-(5-acetyl-4-methyl-3-phenylthiazol-2(3H)-ylidene)-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
Formula	C24 H20 N2 O4 S2
Calculated formula	C24 H20 N2 O4 S2
SMILES	S1C(Nc2ccccc2)=C(C(=O)/C1=C1\SC(=C(N1c1ccccc1)C)C(=O)C)C(=O)OC
Title of publication	Synthesis, antimicrobial, anti-cancer and molecular docking of two novel hitherto unreported thiophenes
Authors of publication	Mabkhot, Yahia N.; Kheder, Nabila Abdelshafy; Barakat, Assem; Choudhary, Muhammad I.; Yousuf, Sammer; Frey, Wolfgang
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	68
Pages of publication	63724
a	9.0844 ± 0.0008 Å
b	11.8316 ± 0.001 Å
c	11.9311 ± 0.001 Å
α	117.753 ± 0.002°
β	97.176 ± 0.002°
γ	101.322 ± 0.002°
Cell volume	1077.65 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
184261 (current)	2016-07-06	cif/ Adding structures of 7225833, 7225834 via cif-deposit CGI script.	7225833.cif