Information card for entry 1566579

Structure parameters

• Formula: C14 H22 O
• Calculated formula: C14 H22 O
• Title of publication: Synergistic Brønsted/Lewis acid catalyzed aromatic alkylation with unactivated tertiary alcohols or di-tert-butylperoxide to synthesize quaternary carbon centers
• Authors of publication: Pan, Aaron; Chojnacka, Maja; Crowley, Robert; Göttemann, Lucas; Haines, Brandon E.; Kou, Kevin G. M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.0087 ± 0.0002 Å
• b: 10.0087 ± 0.0002 Å
• c: 12.7456 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.78 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No