Information card for entry 7243090

Structure parameters

• Formula: C21 H25 Cl N2 O
• Calculated formula: C21 H25 Cl N2 O
• SMILES: Clc1ccc2N3[C@H]([C@]4(Cc2c1)C=CC(=CC4=O)N(CC)CC)CCC3.Clc1ccc2N3[C@@H]([C@@]4(Cc2c1)C=CC(=CC4=O)N(CC)CC)CCC3
• 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: 15.3242 ± 0.0006 Å
• b: 13.8242 ± 0.0005 Å
• c: 9.0303 ± 0.0004 Å
• α: 90°
• β: 104.165 ± 0.004°
• γ: 90°
• Cell volume: 1854.86 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No