Crystallography Open Database

Information card for entry 8106927

Preview

Coordinates	8106927.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'1-(5-benzoyl-4-methyl-2-(phenylamino)thiophen-3-yl)ethan-1-one'
Formula	C20 H17 N O2 S
Calculated formula	C20 H17 N O2 S
SMILES	s1c(Nc2ccccc2)c(c(c1C(=O)c1ccccc1)C)C(=O)C
Title of publication	Crystal structure of 1-(5-benzoyl-4-methyl-2-(phenylamino)thiophen-3-yl)ethan-1-one, a structure with Z′ = 6, C20H17NO2S
Authors of publication	Mabkhot, Yahia N.; Barakat, Assem; Al-Showiman, Salim S.; Frey, Wolfgang; Hamdi, Ahmad Hadi; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	517 - 520
a	8.2737 ± 0.0005 Å
b	16.6403 ± 0.0009 Å
c	17.733 ± 0.001 Å
α	86.372 ± 0.003°
β	86.317 ± 0.004°
γ	78.607 ± 0.003°
Cell volume	2385.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0786
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
281839 (current)	2023-03-13	cif/ Adding structures of 8106927 via cif-deposit CGI script.	8106927.cif