Information card for entry 1560100

Structure parameters

• Formula: C23 H16 O
• Calculated formula: C23 H16 O
• SMILES: O=C1C(=C(c2ccccc2)c2ccccc2)c2c(cccc2)C=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: 9.3347 ± 0.0013 Å
• b: 10.0778 ± 0.0014 Å
• c: 16.957 ± 0.003 Å
• α: 90°
• β: 101.582 ± 0.003°
• γ: 90°
• Cell volume: 1562.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No