Crystallography Open Database

Information card for entry 7155875

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Coordinates	7155875.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-((fluoromethyl)sulfonyl)-1-phenylbutan-2-one
Formula	C11 H13 F O3 S
Calculated formula	C11 H13 F O3 S
SMILES	C(F)S(=O)(=O)CCC(=O)Cc1ccccc1
Title of publication	Synthesis of γ-keto sulfones by copper-catalyzed oxidative sulfonylation of tertiary cyclopropanols
Authors of publication	Konik, Yulia A.; Elek, Gabor Zoltan; Kaabel, Sandra; Järving, Ivar; Lopp, Margus; Kananovich, Dzmitry
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	15.2903 ± 0.0014 Å
b	5.0921 ± 0.0004 Å
c	16.0912 ± 0.0014 Å
α	90°
β	115.067 ± 0.011°
γ	90°
Cell volume	1134.9 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
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	0.0701
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200818 (current)	2017-09-13	cif/ Adding structures of 7155875 via cif-deposit CGI script.	7155875.cif