Information card for entry 7159473

Structure parameters

• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: C1(=O)C=C[C@@H](c2ccccc12)[C@@H](C=O)c1ccccc1
• Title of publication: Catalytic <i>vs.</i> uncatalyzed [2 + 2] photocycloadditions of quinones with alkynes.
• Authors of publication: Fadeev, Alexander A.; Kotora, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6174 - 6179
• a: 7.3664 ± 0.0003 Å
• b: 8.4028 ± 0.0003 Å
• c: 20.5541 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1272.27 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No