Crystallography Open Database

Information card for entry 2244126

Preview

Structure parameters

Common name	4'-ethoxy-4-fluorochalcone
Chemical name	(2<i>E</i>)-1-(4-Ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
Formula	C17 H15 F O2
Calculated formula	C17 H15 F O2
SMILES	Fc1ccc(cc1)/C=C/C(=O)c1ccc(OCC)cc1
Title of publication	Crystal structure of (2<i>E</i>)-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
Authors of publication	Bernhard, Merle; Lutter, Jacob C.; Predecki, Allison
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	8
a	7.1426 ± 0.0004 Å
b	17.0566 ± 0.0009 Å
c	11.152 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1358.63 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276896 (current)	2022-07-23	cif/ hkl/ Adding structures of 2244126 via cif-deposit CGI script.	2244126.cif 2244126.hkl