Information card for entry 4103870

Structure parameters

• Formula: C22 H25 O8
• Calculated formula: C22 H25 O8
• SMILES: O[C@@H]1C(=O)[C@@H]2[C@@H]([C@H]([C@H]1C(=C2)/C=C/C(=O)OC)C(=O)OC)c1cc(OC)c(OC)cc1.O[C@H]1C(=O)[C@H]2[C@H]([C@@H]([C@@H]1C(=C2)/C=C/C(=O)OC)C(=O)OC)c1cc(OC)c(OC)cc1
• Title of publication: Explorations into Neolignan Biosynthesis: Concise Total Syntheses of Helicterin B, Helisorin, and Helisterculin A from a Common Intermediate
• Authors of publication: Scott A. Snyder; Ferenc Kontes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1745 - 1752
• a: 8.224 ± 0.002 Å
• b: 10.543 ± 0.003 Å
• c: 12.41 ± 0.003 Å
• α: 70.152 ± 0.004°
• β: 81.717 ± 0.004°
• γ: 81.656 ± 0.004°
• Cell volume: 996.2 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1891
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No