Information card for entry 7129304

Structure parameters

• Formula: C32 H36 O6
• Calculated formula: C32 H36 O6
• SMILES: O1c2cc(O)c(C(=O)CCCCCCCCC)c(O)c2[C@H]2C[C@@H]1Oc1cc(OCc3ccccc3)ccc21.O1c2cc(O)c(C(=O)CCCCCCCCC)c(O)c2[C@@H]2C[C@H]1Oc1cc(OCc3ccccc3)ccc21
• Title of publication: Acid-catalysed iterative generation of o-quinone methides for the synthesis of dioxabicyclo[3.3.1]nonanes: total synthesis of myristicyclins A–B
• Authors of publication: Gharpure, Santosh J.; Jegadeesan, S.; Vishwakarma, Dharmendra S.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 14.4688 ± 0.0007 Å
• b: 8.0297 ± 0.0005 Å
• c: 46.845 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5442.5 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1782
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.3225
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No