Crystallography Open Database

Information card for entry 4107643

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Structure parameters

Formula	C13 H15 F3 N2 O9 S
Calculated formula	C13 H15 F3 N2 O9 S
SMILES	O(C(=O)C(=C(C(=O)OC)C(=O)OC)n1c[n+](C)cc1)C.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Nucleophilic β-Oniovinylation: Concept, Mechanism, Scope, and Applications
Authors of publication	Robert Weiss; Matthias Bess; Stefan M. Huber; Frank W. Heinemann
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4610 - 4617
a	9.3648 ± 0.0003 Å
b	9.4521 ± 0.0002 Å
c	11.0705 ± 0.0003 Å
α	84.428 ± 0.002°
β	74.511 ± 0.001°
γ	75.71 ± 0.0014°
Cell volume	914.61 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.052
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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