Information card for entry 7152041

Structure parameters

• Formula: C25 H22 O7
• Calculated formula: C25 H22 O7
• SMILES: c1(ccccc1C(=O)c1c(c(c(c(c1)CCc1ccccc1)O)C(=O)OC)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: 10.152 ± 0.002 Å
• b: 8.2423 ± 0.0016 Å
• c: 12.511 ± 0.003 Å
• α: 90°
• β: 99.49 ± 0.03°
• γ: 90°
• Cell volume: 1032.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No