Information card for entry 4030399

Structure parameters

• Formula: C16 H27 Br N2 O3
• Calculated formula: C16 H27 Br N2 O3
• SMILES: BrCCCC[C@@H]1[C@H](C[C@H](N1C(=O)OC(C)(C)C)CCC#N)O
• Title of publication: SmI2-Mediated Radical Coupling Strategy to Securinega Alkaloids: Total Synthesis of (-)-14,15-Dihydrosecurinine and Formal Total Synthesis of (-)-Securinine.
• Authors of publication: Zheng, Xiao; Liu, Juan; Ye, Chen-Xi; Wang, Ao; Wang, Ai-E; Huang, Pei-Qiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1034 - 1041
• a: 6.205 ± 0.0014 Å
• b: 8.1355 ± 0.0018 Å
• c: 35.791 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1806.8 ± 0.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9612
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No