Information card for entry 1547514

Structure parameters

• Chemical name: 3-(8-ethyl-5,6,7,8-tetrahydroindolizin-8-yl)propiolic acid
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: OC(=O)C#CC1(c2n(CCC1)ccc2)CC
• 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: 7.3581 ± 0.0006 Å
• b: 9.0853 ± 0.0007 Å
• c: 9.4911 ± 0.0007 Å
• α: 108.041 ± 0.002°
• β: 101.319 ± 0.002°
• γ: 98.946 ± 0.002°
• Cell volume: 575.42 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No