Information card for entry 4037929

Structure parameters

• Chemical name: N,1,3-triphenylprop-2-en-1-imine
• Formula: C21 H17 N
• Calculated formula: C21 H17 N
• SMILES: N(=C(\C=C\c1ccccc1)c1ccccc1)\c1ccccc1
• Title of publication: Transition Metal-Free Superbase-Catalyzed C-H Vinylation of Aldimines with Acetylenes to 1-Azadienes.
• Authors of publication: Schmidt, Elena Yu; Bidusenko, Ivan A.; Protsuk, Nadezhda I.; Demyanov, Yan; Ushakov, Igor A.; Vashchenko, Alexander Valentine; Trofimov, Boris A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 17.669 ± 0.002 Å
• b: 10.1689 ± 0.0013 Å
• c: 18.228 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3275.1 ± 0.7 ų
• Cell temperature: 297.15 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No