Crystallography Open Database

Information card for entry 2229577

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Structure parameters

Chemical name	Ethyl 4-acetyl-5-oxo-3-phenylhexanoate
Formula	C16 H20 O4
Calculated formula	C16 H20 O4
SMILES	c1(ccccc1)C(CC(=O)OCC)C(C(=O)C)C(=O)C
Title of publication	Ethyl 4-acetyl-5-oxo-3-phenylhexanoate
Authors of publication	Wang, Hongwei; Hu, Yimin
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o919
a	5.8213 ± 0.0011 Å
b	7.7638 ± 0.0018 Å
c	17.8532 ± 0.0015 Å
α	80.973 ± 0.002°
β	88.977 ± 0.003°
γ	75.033 ± 0.002°
Cell volume	769.6 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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