Information card for entry 4024511

Structure parameters

• Formula: C19 H21 N O4
• Calculated formula: C19 H21 N O4
• SMILES: c1(cc2[C@@H]3CC4=CC(=O)CC[C@H]4CN3C(=O)Cc2cc1OC)OC.c1(cc2[C@H]3CC4=CC(=O)CC[C@@H]4CN3C(=O)Cc2cc1OC)OC
• Title of publication: Conjugate Addition-Dipolar Cycloaddition Cascade for the Synthesis of Benzo[a]quinolizine and Indolo[a]quinolizine Scaffolds: Application to the Total Synthesis of (\±)-Yohimbenone
• Authors of publication: Chad J. Stearman; Michael Wilson; Albert Padwa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3491 - 3499
• a: 14.7856 ± 0.0011 Å
• b: 7.6774 ± 0.0006 Å
• c: 15.6922 ± 0.0012 Å
• α: 90°
• β: 112.634 ± 0.002°
• γ: 90°
• Cell volume: 1644.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No