Information card for entry 4022985

Structure parameters

• Formula: C37 H36 N3 O5
• Calculated formula: C34 H29 N3 O5
• SMILES: O[C@@]1([C@]2(N(C[C@@H]3N(C(c4ccccc4)(c4ccccc4)c4ccccc4)[C@H]23)C2=C1C(=O)C(=C(C2=O)C)OC)C#N)CO
• Title of publication: Internal Azomethine Ylide Cycloaddition Methodology for Access to the Substitution Pattern of Aziridinomitosene A
• Authors of publication: Drew R. Bobeck; Don L. Warner; Edwin Vedejs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8506 - 8518
• a: 32.158 ± 0.009 Å
• b: 8.977 ± 0.003 Å
• c: 11.478 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3313.7 ± 1.6 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.2744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No