Information card for entry 1506119

Structure parameters

• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: C1(=O)C[C@@H]2C=CCC[C@]32C2=C(COC(=O)C2)CCN13.C1(=O)C[C@H]2C=CCC[C@@]32C2=C(COC(=O)C2)CCN13
• Title of publication: Total syntheses of (±)-β-erythroidine and (±)-8-oxo-β-erythroidine by an intramolecular Diels-Alder cycloaddition of a 2-amidoacrolein
• Authors of publication: He, Yong; Funk, Raymond L.
• Journal of publication: Organic Letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3689 - 3692
• a: 14.116 ± 0.018 Å
• b: 11.11 ± 0.02 Å
• c: 8.36 ± 0.02 Å
• α: 90°
• β: 94.55 ± 0.12°
• γ: 90°
• Cell volume: 1307 ± 4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No