Information card for entry 7107714

Structure parameters

• Formula: C22 H19 F2 N O2 S
• Calculated formula: C22 H19 F2 N O2 S
• SMILES: S(=O)(=O)(N(C(=C\c1ccc(F)cc1)/F)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Stereoselective hydrofluorination of ynamides: a straightforward synthesis of novel α-fluoroenamides
• Authors of publication: Guillaume Compain; Kevin Jouvin; Agnes Martin-Mingot; Gwilherm Evano; Jerome Marrot; Sebastien Thibaudeau
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 42
• Pages of publication: 5196 - 5198
• a: 9.0138 ± 0.0008 Å
• b: 12.0813 ± 0.001 Å
• c: 9.5129 ± 0.0009 Å
• α: 90°
• β: 109.254 ± 0.004°
• γ: 90°
• Cell volume: 978 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No