Crystallography Open Database

Information card for entry 4032830

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Structure parameters

Formula	C18 H14 F3 I O4 S
Calculated formula	C18 H14 F3 I O4 S
SMILES	[I+](c1ccc2ccccc2c1CO)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Electrophilic Cyclization of Phenylalkynediols to Naphthyl(aryl)iodonium Triflates with Chelating Hydroxyls: Preparation and X-ray Analyses.
Authors of publication	Hinkle, Robert J.; Bredenkamp, Sarah E.; Pike, Robert D.; Cheon, Seong Ik
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	22
Pages of publication	11781 - 11786
a	9.633 ± 0.0008 Å
b	9.8645 ± 0.0008 Å
c	10.6804 ± 0.0009 Å
α	109.007 ± 0.001°
β	106.612 ± 0.001°
γ	93.966 ± 0.001°
Cell volume	904.65 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0147
Residual factor for significantly intense reflections	0.0142
Weighted residual factors for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.0384
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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