Information card for entry 1514550

Structure parameters

• Common name: RajanBabu 1916
• Formula: C27 H32 O11
• Calculated formula: C27 H32 O11
• SMILES: O(c1c(OC)c(OC)cc2[C@H](OC(=O)C)[C@@](O)([C@H]([C@@H](OC(=O)C)c3cc4OCOc4c(OC)c3c12)C)C)C
• Title of publication: Conformation and reactivity in dibenzocyclooctadienes (DBCOD). A general approach to the total synthesis of fully substituted DBCOD lignans via borostannylative cyclization of α,ω-diynes
• Authors of publication: Gong, Wei; RajanBabu, T. V.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3979
• a: 9.4188 ± 0.0002 Å
• b: 9.7589 ± 0.0001 Å
• c: 15.1515 ± 0.0003 Å
• α: 96.812 ± 0.001°
• β: 97.849 ± 0.001°
• γ: 109.187 ± 0.001°
• Cell volume: 1282.95 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No