Information card for entry 1551359

Structure parameters

• Formula: C29 H37 O8.5
• Calculated formula: C29 H37 O8.5
• SMILES: O(C(=O)C)[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C#CC(=O)OC)[C@@]3(C)[C@H](O)C[C@@H]2c2c1cc(OC(=O)C(C)(C)C)cc2.O
• Title of publication: Chemoselective methylene oxidation in aromatic molecules
• Authors of publication: Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White
• Journal of publication: Nature Chemistry
• Year of publication: 2019
• Journal volume: 11
• Pages of publication: 213 - 221
• a: 10.7688 ± 0.0003 Å
• b: 16.7429 ± 0.0004 Å
• c: 15.5965 ± 0.0004 Å
• α: 90°
• β: 101.666 ± 0.0007°
• γ: 90°
• Cell volume: 2753.97 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No