Information card for entry 1512235

Structure parameters

• Formula: C26 H37 N3 O
• Calculated formula: C26 H37 N3 O
• SMILES: C1(=O)N(C(C)(C)C)C2(CN1C(C)(C)C)CN(C(C)(C)C)c1c2cc2c(c1)cccc2
• 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: 11.0384 ± 0.0004 Å
• b: 10.4162 ± 0.0003 Å
• c: 20.8009 ± 0.0007 Å
• α: 90°
• β: 92.418 ± 0.002°
• γ: 90°
• Cell volume: 2389.52 ± 0.14 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: 0.0769
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No