Information card for entry 4023578

Structure parameters

• Formula: C22 H20 O8
• Calculated formula: C22 H20 O8
• SMILES: c1(c(c(ccc1OC)[C@H]1[C@H]2[C@@H](C(=O)c3c1cc1c(c3)OCO1)COC2=O)OC)OC.c1(c(c(ccc1OC)[C@@H]1[C@@H]2[C@H](C(=O)c3c1cc1c(c3)OCO1)COC2=O)OC)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: 19.9469 ± 0.0019 Å
• b: 9.2689 ± 0.0008 Å
• c: 22.477 ± 0.002 Å
• α: 90°
• β: 113.226 ± 0.007°
• γ: 90°
• Cell volume: 3818.8 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0558
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No