Information card for entry 1560074

Structure parameters

• Chemical name: (R,E)-3-benzyl-4-benzylidenetetrahydrofuran-3-ol
• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O[C@@]1(C(=C\c2ccccc2)\COC1)Cc1ccccc1
• Title of publication: Efficient synthesis of tetrahydrofurans with chiral tertiary allylic alcohols catalyzed by Ni/P-chiral ligand DI-BIDIME
• Authors of publication: Mu, Yu; Zhang, Tao; Cheng, Yaping; Fu, Wenzhen; Wei, Zuting; Chen, Wanjun; Liu, Guodu
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2306 - 2315
• a: 6.5109 ± 0.0008 Å
• b: 8.5749 ± 0.0012 Å
• c: 26.234 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0752
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No