Information card for entry 1512234

Structure parameters

• Formula: C23 H37 N3 O2
• Calculated formula: C23 H37 N3 O2
• SMILES: O=C1N(CC2(N1C(C)(C)C)CN(c1c2cc(OC)cc1)C(C)(C)C)C(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: 10.8005 ± 0.001 Å
• b: 18.9134 ± 0.0018 Å
• c: 11.8008 ± 0.0011 Å
• α: 90°
• β: 111.678 ± 0.005°
• γ: 90°
• Cell volume: 2240.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No