Information card for entry 1573755

Structure parameters

• Formula: C27 H31 N O2
• Calculated formula: C27 H31 N O2
• SMILES: O=C(NCC(Cc1ccc(OC)cc1)CCCc1ccccc1)c1ccccc1C
• Title of publication: Ni-catalyzed regioselective and site-divergent reductive arylalkylations of allylic amines.
• Authors of publication: Meng, Huan; Jia, Jun-Song; Yang, Peng-Fei; Li, Yu-Long; Yu, Qiong; Shu, Wei
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 4442 - 4449
• a: 12.5383 ± 0.0006 Å
• b: 9.5231 ± 0.0004 Å
• c: 18.69 ± 0.001 Å
• α: 90°
• β: 97.104 ± 0.002°
• γ: 90°
• Cell volume: 2214.52 ± 0.18 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No