Information card for entry 7119875

Structure parameters

• Formula: C27 H26 O7
• Calculated formula: C27 H26 O7
• SMILES: O(C(=O)C1(C(=O)OC)[C@@H](c2c(C[C@H]1c1ccc(cc1)OC)cc1c(c2)cccc1)C(=O)OC)C.O(C(=O)C1(C(=O)OC)[C@H](c2c(C[C@@H]1c1ccc(cc1)OC)cc1c(c2)cccc1)C(=O)OC)C
• Title of publication: Hf(OTf)4-Catalyzed highly diastereoselective synthesis of 1,3-disubstituted tetralin derivatives via benzylic C(sp(3))-H bond functionalization.
• Authors of publication: Yoshida, Taira; Mori, Keiji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4319 - 4322
• a: 8.0146 ± 0.0012 Å
• b: 11.5764 ± 0.0018 Å
• c: 12.796 ± 0.002 Å
• α: 100.955 ± 0.002°
• β: 90.258 ± 0.002°
• γ: 101.472 ± 0.002°
• Cell volume: 1141.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No