Information card for entry 4103868

Structure parameters

• Formula: C46.5 H53 Cl5 O16
• Calculated formula: C44 H48 O16
• SMILES: O1[C@]2(O)[C@H]3[C@@H]([C@H]([C@H](C=C3/C=C/C(=O)OC)[C@@H]2O[C@@]21[C@H]1[C@@H]([C@H]([C@H](C=C1/C=C/C(=O)OC)[C@@H]2O)c1cc(OC)c(OC)cc1)C(=O)OC)c1cc(OC)c(OC)cc1)C(=O)OC.O1[C@@]2(O)[C@@H]3[C@H]([C@@H]([C@@H](C=C3/C=C/C(=O)OC)[C@H]2O[C@]21[C@@H]1[C@H]([C@@H]([C@@H](C=C1/C=C/C(=O)OC)[C@H]2O)c1cc(OC)c(OC)cc1)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: 30.622 ± 0.004 Å
• b: 12.7487 ± 0.0017 Å
• c: 26.301 ± 0.004 Å
• α: 90°
• β: 102.477 ± 0.002°
• γ: 90°
• Cell volume: 10025 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.1428
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No