Information card for entry 1558467

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: OC(=O)[C@H](c1ccc(cc1)c1ccccc1)CC
• Title of publication: Deoxygenative α-Alkylation and α-Arylation of 1,2-Dicarbonyls
• Authors of publication: Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.157 ± 0.0002 Å
• b: 7.4823 ± 0.0002 Å
• c: 11.605 ± 0.0004 Å
• α: 90°
• β: 90.91 ± 0.003°
• γ: 90°
• Cell volume: 621.38 ± 0.03 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No