Information card for entry 7152040

Structure parameters

• Formula: C18 H18 O8
• Calculated formula: C18 H18 O8
• SMILES: [C@H]12C(=O)c3ccccc3O[C@@H]1CC(=C([C@@]2(C(=O)OC)O)C(=O)OCC)O.[C@@H]12C(=O)c3ccccc3O[C@H]1CC(=C([C@]2(C(=O)OC)O)C(=O)OCC)O
• Title of publication: 3-Methoxalylchromones - versatile reagents for the regioselective synthesis of functionalized 2,4'-dihydroxybenzophenones, potential UV-filters.
• Authors of publication: Iaroshenko, Viktor O.; Bunescu, Alina; Spannenberg, Anke; Supe, Linda; Milyutina, Maria; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 7554 - 7558
• a: 8.2989 ± 0.0006 Å
• b: 10.1312 ± 0.0007 Å
• c: 10.4773 ± 0.0007 Å
• α: 86.56 ± 0.005°
• β: 83.809 ± 0.005°
• γ: 70.127 ± 0.005°
• Cell volume: 823.36 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No