Crystallography Open Database

Information card for entry 7119106

7119105 << 7119106 >> 7119107

Preview

Coordinates	7119106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 O S
Calculated formula	C21 H16 O S
SMILES	s1c(C#Cc2ccccc2)c(c(c1C)C)C(=O)c1ccccc1
Title of publication	Design and microwave assisted synthesis of novel 2-phenyl/2-phenylethynyl-3-aroyl thiophenes as potent antiproliferative agents
Authors of publication	Gill, Rupinder Kaur; Kaur, Ramandeep; Kumar, Virender; Gupta, Vivek; Singh, Gagandeep; Bariwal, Jitender
Journal of publication	Med. Chem. Commun.
Year of publication	2016
Journal volume	7
Journal issue	10
Pages of publication	1966
a	13.3396 ± 0.001 Å
b	8.2529 ± 0.0007 Å
c	15.4875 ± 0.0013 Å
α	90°
β	94.937 ± 0.008°
γ	90°
Cell volume	1698.7 ± 0.2 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	0.0971
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
188254 (current)	2016-11-08	cif/ Updating files of 7119106 Original log message: Adding full bibliography for 7119106.cif.	7119106.cif
184605	2016-07-22	cif/ Adding structures of 7119106 via cif-deposit CGI script.	7119106.cif