Information card for entry 4516235

Structure parameters

• Formula: C38 H42 O7
• Calculated formula: C38 H42 O7
• SMILES: O1C(=O)CC[C@@]21[C@@H]1[C@@H]3C(=C[C@@](C(=O)[C@@]43OC(=O)CC4)([C@]1(c1ccccc1)C=C(C2=O)CC)CC)c1ccccc1.O(CC)CC
• Title of publication: High-Performance Ammonium Hypoiodite/Oxone Catalysis for Enantioselective Oxidative Dearomatization of Arenols
• Authors of publication: Uyanik, Muhammet; Kato, Takehiro; Sahara, Naoto; Katade, Outa; Ishihara, Kazuaki
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11619
• a: 9.8131 ± 0.0013 Å
• b: 16.46 ± 0.002 Å
• c: 19.469 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3144.7 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No