Information card for entry 1551358

Structure parameters

• Formula: C27 H32 O7
• Calculated formula: C27 H32 O7
• SMILES: [C@@]1([C@]2([C@@H](C[C@@H]3c4ccc(cc4C(=O)C[C@H]3[C@@H]2CC1)OC(=O)C(C)(C)C)O)C)(O)C#CC(=O)OC
• 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: 10.7987 ± 0.0004 Å
• b: 9.1936 ± 0.0003 Å
• c: 27.3628 ± 0.0011 Å
• α: 90°
• β: 97.543 ± 0.001°
• γ: 90°
• Cell volume: 2693.04 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No