Information card for entry 7152042

Structure parameters

• Formula: C23 H20 O8
• Calculated formula: C23 H20 O8
• SMILES: c12ccccc1C(=O)[C@@H]1[C@](C(=C(C[C@H]1O2)O)C(=O)OCc1ccccc1)(C(=O)OC)O.c12ccccc1C(=O)[C@H]1[C@@](C(=C(C[C@@H]1O2)O)C(=O)OCc1ccccc1)(C(=O)OC)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: 7.9176 ± 0.0004 Å
• b: 11.1261 ± 0.0006 Å
• c: 11.5814 ± 0.0007 Å
• α: 89.052 ± 0.005°
• β: 80.895 ± 0.004°
• γ: 77.206 ± 0.004°
• Cell volume: 982.18 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No