Information card for entry 1560101

Structure parameters

• Formula: C26 H20 O
• Calculated formula: C26 H20 O
• SMILES: O=C1C(=C2c3c(cccc3)C(c3c2cccc3)(C)C)c2ccccc2C=C1
• Title of publication: o-Quinone methide with overcrowded olefin component as a dehydridation catalyst under aerobic photoirradiation conditions
• Authors of publication: Uraguchi, Daisuke; Kato, Kohsuke; Ooi, Takashi
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2778 - 2783
• a: 10.294 ± 0.003 Å
• b: 16.632 ± 0.004 Å
• c: 11.319 ± 0.003 Å
• α: 90°
• β: 112.274 ± 0.002°
• γ: 90°
• Cell volume: 1793.3 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No