Crystallography Open Database

Information card for entry 4023715

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Structure parameters

Formula	C16 H11 F3 O4 S
Calculated formula	C16 H11 F3 O4 S
SMILES	c1ccccc1C(=O)/C=C(c1ccccc1)\OS(=O)(=O)C(F)(F)F
Title of publication	A Versatile and Highly Stereoselective Access to Vinyl Triflates Derived from 1,3-Dicarbonyl and Related Compounds
Authors of publication	Simon Specklin; Philippe Bertus; Jean-Marc Weibel; Patrick Pale
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	7845 - 7848
a	9.13 ± 0.0003 Å
b	17.3426 ± 0.0008 Å
c	10.2561 ± 0.0005 Å
α	90°
β	110.84 ± 0.002°
γ	90°
Cell volume	1517.69 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0873
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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