Crystallography Open Database

Information card for entry 2239103

Preview

Structure parameters

Chemical name	(2<i>Z</i>,4<i>E</i>)-1-(5-Fluoro-2-hydroxyphenyl)-5-(4-fluorophenyl)-3-hydroxypenta-2,4-dien-1-one
Formula	C17 H12 F2 O3
Calculated formula	C17 H12 F2 O3
SMILES	OC(=C\C(=O)c1cc(F)ccc1O)/C=C/c1ccc(cc1)F
Title of publication	(2<i>Z</i>,4<i>E</i>)-1-(5-Fluoro-2-hydroxyphenyl)-5-(4-fluorophenyl)-3-hydroxypenta-2,4-dien-1-one
Authors of publication	Chen, Jing-Wei; He, Zhuo; Wu, Zhen; Fang, Mei-Juan; Fang, Hua
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	o88
a	6.8275 ± 0.0018 Å
b	14.004 ± 0.004 Å
c	14.267 ± 0.004 Å
α	90°
β	91.293 ± 0.005°
γ	90°
Cell volume	1363.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.