Information card for entry 1504932

Structure parameters

• Formula: C26 H26 N2 O5
• Calculated formula: C26 H26 N2 O5
• SMILES: c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(/C(=C/OC)CCCN1[C@H]2C(=O)OC)c1ccccc1.c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(/C(=C/OC)CCCN1[C@@H]2C(=O)OC)c1ccccc1
• Title of publication: A versatile cascade of intramolecular Vilsmeier-Haack and azomethine ylide 1,3-dipolar cycloaddition toward tricyclic cores of alkaloids.
• Authors of publication: Lévesque, François; Bélanger, Guillaume
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4939 - 4942
• a: 12.044 ± 0.003 Å
• b: 17.241 ± 0.006 Å
• c: 21.688 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4504 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P b n b
• Hall space group symbol: -P 2bc 2ab
• Residual factor for all reflections: 0.2386
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No