Information card for entry 4103872

Structure parameters

• Formula: C22 H22 O8
• Calculated formula: C22 H22 O8
• SMILES: O(c1cc2[C@H]3[C@@H]([C@H]4[C@@](O)(C(=O)c2cc1OC)[C@@H]3C=C4/C=C/C(=O)OC)C(=O)OC)C.O(c1cc2[C@@H]3[C@H]([C@@H]4[C@](O)(C(=O)c2cc1OC)[C@H]3C=C4/C=C/C(=O)OC)C(=O)OC)C
• 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: 9.6319 ± 0.0014 Å
• b: 10.0782 ± 0.0015 Å
• c: 11.4236 ± 0.0017 Å
• α: 95.203 ± 0.002°
• β: 109.962 ± 0.002°
• γ: 105.838 ± 0.002°
• Cell volume: 981.8 ± 0.3 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: 0.1394
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No