Information card for entry 1544384

Structure parameters

• Formula: C18 H17 F3 N2 O2 S
• Calculated formula: C18 H17 F3 N2 O2 S
• SMILES: S(=O)(=O)(N/N=C(\CC=C)c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1
• Title of publication: Palladium-Catalyzed Aminomethylamination and Aromatization of Aminoalkenes with Aminals via C-N Bond Activation.
• Authors of publication: Li, Lixin; Liu, Peipei; Su, Yijin; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5736 - 5739
• a: 13.134 ± 0.002 Å
• b: 9.8729 ± 0.0017 Å
• c: 29.105 ± 0.005 Å
• α: 90°
• β: 93.355 ± 0.003°
• γ: 90°
• Cell volume: 3767.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No