Information card for entry 1506118

Structure parameters

• Formula: C19 H21 N O5 S
• Calculated formula: C19 H21 N O5 S
• SMILES: S(=O)(=O)(N1C(=O)C[C@H]2[C@]1(/C=C\C(=O)OC)CCC=C2)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)C[C@@H]2[C@@]1(/C=C\C(=O)OC)CCC=C2)c1ccc(cc1)C
• 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: 8.357 ± 0.004 Å
• b: 17.641 ± 0.009 Å
• c: 12.509 ± 0.007 Å
• α: 90°
• β: 102.708 ± 0.009°
• γ: 90°
• Cell volume: 1799 ± 1.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No