Information card for entry 7109696

Structure parameters

• Formula: C10 H8 F N O2 S
• Calculated formula: C10 H8 F N O2 S
• SMILES: S(=O)(=O)([C@@]1([C@@H](F)C1)C#N)c1ccccc1.S(=O)(=O)([C@]1([C@H](F)C1)C#N)c1ccccc1
• Title of publication: Synthesis of mono-fluorinated functionalized cyclopropanes and aziridines using the alpha-fluorovinyl diphenyl sulfonium salt
• Authors of publication: Kensuke Hirotaki; Yui Takehiro; Ryo Kamaishi; Yasunori Yamada; Takeshi Hanamoto
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7965
• a: 7.2567 ± 0.0007 Å
• b: 8.4582 ± 0.0007 Å
• c: 8.5905 ± 0.0009 Å
• α: 73.313 ± 0.009°
• β: 82.586 ± 0.011°
• γ: 73.399 ± 0.01°
• Cell volume: 483.38 ± 0.09 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No