Information card for entry 1506116

Structure parameters

• Formula: C20 H21 Br Cl2 N5 O5
• Calculated formula: C20 H21 Br Cl2 N5 O5
• SMILES: BrC(=C)CCN1C(=O)C[C@H]2[C@]1(CCC=C2)/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O.C(Cl)Cl.BrC(=C)CCN1C(=O)C[C@@H]2[C@@]1(CCC=C2)/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O.C(Cl)Cl
• 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: 8.044 ± 0.01 Å
• b: 11.217 ± 0.014 Å
• c: 13.883 ± 0.018 Å
• α: 74.69 ± 0.02°
• β: 77.23 ± 0.02°
• γ: 85.51 ± 0.02°
• Cell volume: 1178 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No