Information card for entry 7107713

Structure parameters

• Formula: C21 H19 F N2 O2 S
• Calculated formula: C21 H19 F N2 O2 S
• SMILES: S(=O)(=O)(N(/C(=C/c1ncccc1)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: 11.4189 ± 0.001 Å
• b: 14.9794 ± 0.0013 Å
• c: 12.407 ± 0.0009 Å
• α: 90°
• β: 116.424 ± 0.003°
• γ: 90°
• Cell volume: 1900.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No