Information card for entry 7243088

Structure parameters

• Formula: C24 H27.5 N2 O
• Calculated formula: C24 H27.5 N2 O
• SMILES: N1(C2=CC(=O)[C@]3(Cc4c(N5[C@@H]3CC[C@H]5CC=C)cccc4)C=C2)CCCC1.N1(C2=CC(=O)[C@@]3(Cc4c(N5[C@H]3CC[C@@H]5CC=C)cccc4)C=C2)CCCC1
• Title of publication: Divergent α-functionalization of cyclic amines via ring construction by molecular O2 oxidized dearomatization and ring deconstruction by aromatization-driven C–C σ-bond cleavage
• Authors of publication: Hu, Fangzhi; Wang, Liang; Ge, Chunyan; Li, Xinyao; Ding, Zhanshuai; Xu, Lubin; Li, Shuai-Shuai
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 5535 - 5541
• a: 11.9297 ± 0.001 Å
• b: 12.924 ± 0.0009 Å
• c: 13.666 ± 0.002 Å
• α: 75.136 ± 0.009°
• β: 78.644 ± 0.01°
• γ: 89.902 ± 0.006°
• Cell volume: 1994 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1753
• Residual factor for significantly intense reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.2884
• Weighted residual factors for all reflections included in the refinement: 0.3647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No