Information card for entry 4103869

Structure parameters

• Formula: C24 H28 O9
• Calculated formula: C24 H28 O9
• SMILES: O=C1C(OC)(OC)[C@@H]2[C@H]([C@@H]([C@H]1C=C2/C=C/C(=O)OC)c1cc(OC)c(OC)cc1)C(=O)OC.O=C1C(OC)(OC)[C@H]2[C@@H]([C@H]([C@@H]1C=C2/C=C/C(=O)OC)c1cc(OC)c(OC)cc1)C(=O)OC
• 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: 10.4583 ± 0.0012 Å
• b: 10.8459 ± 0.0012 Å
• c: 11.8553 ± 0.0013 Å
• α: 65.243 ± 0.002°
• β: 65.777 ± 0.002°
• γ: 81.552 ± 0.002°
• Cell volume: 1113.1 ± 0.2 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: 0.0639
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No