Information card for entry 7154251

Structure parameters

• Formula: C32 H36 O12
• Calculated formula: C32 H36 O12
• SMILES: O(c1cc2[C@H](OC(=O)C)c3cc(OC)c(OC)cc3[C@@H](OC(=O)C)c3cc(OC)c(OC)cc3C(=O)c2cc1OC)C.CO.O(c1cc2[C@@H](OC(=O)C)c3cc(OC)c(OC)cc3[C@H](OC(=O)C)c3cc(OC)c(OC)cc3C(=O)c2cc1OC)C.CO
• Title of publication: Pd-catalyzed benzylic C-H oxidation of cyclotriveratrylene - product diversity.
• Authors of publication: Senthilkumar, B.; Gonnade, R. G.; Ramana, C. V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2323 - 2329
• a: 10.9061 ± 0.0008 Å
• b: 13.3097 ± 0.001 Å
• c: 21.2966 ± 0.0015 Å
• α: 90°
• β: 90.467 ± 0.001°
• γ: 90°
• Cell volume: 3091.2 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No