Information card for entry 4028213

Structure parameters

• Formula: C40 H38 N2 O6
• Calculated formula: C40 H38 N2 O6
• SMILES: c1ccccc1/C=C/[C@@H]([C@H](C(=O)O)OCc1ccccc1)[C@@H](/C=C/c1ccccc1)[C@H](C(=O)O)OCc1ccccc1.N#CC.N#CC
• Title of publication: Synthesis Studies on the Lomaiviticin A Aglycone Core: Development of a Divergent, Two-Directional Strategy
• Authors of publication: Ken S. Feldman; Brandon R. Selfridge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4499 - 4511
• a: 9.822 ± 0.002 Å
• b: 9.849 ± 0.002 Å
• c: 10.995 ± 0.003 Å
• α: 95.962 ± 0.004°
• β: 112.616 ± 0.004°
• γ: 106.985 ± 0.004°
• Cell volume: 910.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1099
• 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