Information card for entry 7130163

Structure parameters

• Formula: C40 H40 N2
• Calculated formula: C40 H40 N2
• Title of publication: Synthesis of Allylanilines via Scandium-Catalysed Benzylic C(sp3)−H Alkenylation with Alkynes
• Authors of publication: Zhou, Wei; Cong, Xuefeng; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.494 ± 0.0003 Å
• b: 11.0423 ± 0.0003 Å
• c: 15.0933 ± 0.0005 Å
• α: 70.036 ± 0.001°
• β: 85.293 ± 0.001°
• γ: 71.406 ± 0.001°
• Cell volume: 1557.37 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No