Information card for entry 7119876

Structure parameters

• Formula: C21 H18 O6
• Calculated formula: C21 H18 O6
• SMILES: c12c(cccc1)C[C@@H](c1ccc(cc1)OC)[C@@]1(C(=O)OC(=O)[C@H]21)C(=O)OC.c12c(cccc1)C[C@H](c1ccc(cc1)OC)[C@]1(C(=O)OC(=O)[C@@H]21)C(=O)OC
• 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: 10.3174 ± 0.0013 Å
• b: 19.294 ± 0.002 Å
• c: 9.0603 ± 0.0011 Å
• α: 90°
• β: 104.414 ± 0.002°
• γ: 90°
• Cell volume: 1746.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No