Information card for entry 4022115

Structure parameters

• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: O=C1OCC(=C\c2ccccc2)/c2ccccc12
• Title of publication: Palladium-Catalyzed Coupling of Allenylphosphonates, Phenylallenes, and Allenyl Esters: Remarkable Salt Effect and Routes to Novel Benzofurans and Isocoumarins
• Authors of publication: Manab Chakravarty; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9128 - 9138
• a: 8.4723 ± 0.0018 Å
• b: 16.42 ± 0.004 Å
• c: 17.215 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2394.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.2278
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No