Information card for entry 4023577

Structure parameters

• Formula: C18 H18 O8
• Calculated formula: C18 H18 O8
• SMILES: c1(c(cc2c(c1)OCO2)C1OCCO1)C(=C)[C@H]1COC(=O)[C@@H]1C(=O)OC.c1(c(cc2c(c1)OCO2)C1OCCO1)C(=C)[C@@H]1COC(=O)[C@H]1C(=O)OC
• Title of publication: New Picropodophyllin Analogs via Palladium-Catalyzed Allylic Alkylation-Hiyama Cross-Coupling Sequences
• Authors of publication: Maxime Vitale; Guillaume Prestat; David Lopes; David Madec; Claire Kammerer; Giovanni Poli; Leonard Girnita
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5795 - 5805
• a: 8.81 ± 0.002 Å
• b: 15.228 ± 0.002 Å
• c: 13.196 ± 0.003 Å
• α: 89.92 ± 0.013°
• β: 108.191 ± 0.013°
• γ: 89.948 ± 0.014°
• Cell volume: 1682 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• 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: 0.1975
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections: 0.1767
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No