Information card for entry 1516756

Structure parameters

• Formula: C17 H19 N O6
• Calculated formula: C17 H19 N O6
• SMILES: C1COC2(CC3=C(CO2)CCN2C(=O)C[C@@]45C=C[C@@H](C[C@]324)OO5)O1.C1COC2(CC3=C(CO2)CCN2C(=O)C[C@]45C=C[C@H](C[C@@]324)OO5)O1
• 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: 14.765 ± 0.006 Å
• b: 22.301 ± 0.008 Å
• c: 9.509 ± 0.004 Å
• α: 90°
• β: 97.598 ± 0.008°
• γ: 90°
• Cell volume: 3104 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1204
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1506117
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No