Crystallography Open Database

Information card for entry 7051809

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Structure parameters

Chemical name	3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
Formula	C13 H15 Cl O2
Calculated formula	C13 H15 Cl O2
SMILES	Clc1ccc([C@@H](C(C(=O)C)C(=O)C)C)cc1
Title of publication	Substituent effects on keto‒enol tautomerization of β-diketones from X-ray structural data and DFT calculations
Authors of publication	Bertolasi, Valerio; Ferretti, Valeria; Gilli, Paola; Yao, Xiaoquan; Li, Chao-Jun
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	4
Pages of publication	694
a	5.3281 ± 0.0002 Å
b	8.3677 ± 0.0003 Å
c	28.9434 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1290.41 ± 0.09 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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