Information card for entry 4033279

Structure parameters

• Formula: C27 H32 O
• Calculated formula: C27 H32 O
• SMILES: c1(cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(c1ccccc1)c1ccccc1
• Title of publication: A stable carbocation generated via 2,5-cyclohexadien-1-one protonation.
• Authors of publication: Fraser, Craig; Young, Rowan D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 19.8182 ± 0.0011 Å
• b: 5.9878 ± 0.0003 Å
• c: 36.1268 ± 0.0017 Å
• α: 90°
• β: 96.953 ± 0.004°
• γ: 90°
• Cell volume: 4255.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections: 0.1333
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No