Crystallography Open Database

Information card for entry 7118112

Preview

Coordinates	7118112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 F7 O2
Calculated formula	C23 H17 F7 O2
SMILES	O=C(c1oc(c(c1CCC)c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
Title of publication	TfOH-catalyzed domino cycloisomerization/hydrolytic defluorination of 2,3-allenyl perfluoroalkyl ketones
Authors of publication	Can Xue; Xin Huang; Shangze Wu; Jing Zhou; Jianxin Dai; Chunling Fu; Shengming Ma
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	17112
a	13.635 ± 0.004 Å
b	13.766 ± 0.004 Å
c	14.405 ± 0.007 Å
α	108.215 ± 0.01°
β	105.015 ± 0.01°
γ	110.595 ± 0.007°
Cell volume	2187.4 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1732
Residual factor for significantly intense reflections	0.1199
Weighted residual factors for significantly intense reflections	0.2977
Weighted residual factors for all reflections included in the refinement	0.323
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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