Information card for entry 1512233

Structure parameters

• Formula: C22 H35 N3 O
• Calculated formula: C22 H35 N3 O
• SMILES: C1(=O)N(C(C)(C)C)C[C@]2(CN(c3c2cccc3)C(C)(C)C)N1C(C)(C)C
• Title of publication: Pd(0)-Catalyzed Sequential C-N Bond Formation via Allylic and Aromatic C-H Amination of α-Methylstyrenes with Diaziridinone.
• Authors of publication: Ramirez, Thomas A.; Wang, Qian; Zhu, Yingguang; Zheng, Huaiji; Peng, Xingao; Cornwall, Richard G.; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4210 - 4213
• a: 7.8181 ± 0.0007 Å
• b: 12.6128 ± 0.001 Å
• c: 21.2217 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No