Information card for entry 4027153

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: OC(c1ccccc1)(CCC(=O)c1ccccc1)C=O
• Title of publication: Ozonolysis of Bicyclic 1,2-Dioxines: Initial Scope and Mechanistic Insights
• Authors of publication: Nicole M. Cain; Edward R. T. Tiekink; Dennis K. Taylor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3808 - 3819
• a: 5.6262 ± 0.0015 Å
• b: 10.04 ± 0.003 Å
• c: 12.165 ± 0.003 Å
• α: 95.51 ± 0.004°
• β: 90.569 ± 0.006°
• γ: 100.99 ± 0.007°
• Cell volume: 671.2 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No