Information card for entry 1547515

Structure parameters

• Chemical name: (R)-3a-ethyl-(methoxymethyl)-1,2,3,3a,4,5-hexahydrobenzo[2,3]azonino[6,5,4-hi]indolizin-6(7H)-one
• Formula: C21 H26 N2 O2
• Calculated formula: C21 H26 N2 O2
• SMILES: O(CN1c2c(c3c4n(CCCC4(CC)CCC1=O)cc3)cccc2)C
• Title of publication: Total Synthesis of (-)-Rhazinilam and Formal Synthesis of (+)-Eburenine and (+)-Aspidospermidine: Asymmetric Cu-Catalyzed Propargylic Substitution.
• Authors of publication: Shemet, Andrej; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5529 - 5532
• a: 8.3072 ± 0.0007 Å
• b: 23.509 ± 0.002 Å
• c: 8.9287 ± 0.0008 Å
• α: 90°
• β: 98.124 ± 0.002°
• γ: 90°
• Cell volume: 1726.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No