Information card for entry 1558663

Structure parameters

• Common name: cis-3-([1,1?-biphenyl]-4-ylmethyl)-4-neopentyltetrahydrofuran
• Chemical name: LL-2
• Formula: C22 H28 O
• Calculated formula: C22 H28 O
• SMILES: c1ccccc1c1ccc(cc1)C[C@@H]1COC[C@@H]1CC(C)(C)C.c1ccccc1c1ccc(cc1)C[C@H]1COC[C@H]1CC(C)(C)C
• Title of publication: Fe-Catalyzed Three-Component Dicarbofunctionalization of Unactivated Alkenes with Alkyl Halides and Grignard Reagents
• Authors of publication: Liu, Lei; Lee, Wes; Youshaw, Cassandra R.; Yuan, Mingbin; Geherty, Michael B.; Zavalij, Peter Y.; gutierrez, osvaldo
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.1587 ± 0.0005 Å
• b: 9.3173 ± 0.0008 Å
• c: 15.993 ± 0.0013 Å
• α: 96.1247 ± 0.0013°
• β: 90.4111 ± 0.0013°
• γ: 99.2413 ± 0.0014°
• Cell volume: 900.36 ± 0.13 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No