Information card for entry 4022940

Structure parameters

• Formula: C27 H30 Cl2 N4 O11 S
• Calculated formula: C27 H30 Cl2 N4 O11 S
• SMILES: S(=O)(=O)([C@@]12C=CCC[C@@]31[NH+](CC2)CCCc1cc2OCOc2cc31)CC.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.C(Cl)Cl.S(=O)(=O)([C@]12C=CCC[C@]31[NH+](CC2)CCCc1cc2OCOc2cc31)CC.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.C(Cl)Cl
• Title of publication: Approach to the Homoerythrina Alkaloids Using a Tandem N-Alkylation/Azomethine Ylide Cycloaddition
• Authors of publication: William H. Pearson; Jeffrey E. Kropf; Allison L. Choy; Ill Young Lee; Jeff W. Kampf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4135 - 4148
• a: 10.7047 ± 0.0016 Å
• b: 11.8402 ± 0.0018 Å
• c: 13.007 ± 0.002 Å
• α: 71.189 ± 0.003°
• β: 88.891 ± 0.003°
• γ: 82.856 ± 0.003°
• Cell volume: 1548.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No