Information card for entry 7152044

Structure parameters

• Formula: C33 H45 Br O7
• Calculated formula: C33 H45 Br O7
• SMILES: Brc1cc(c(cc1)O)C(=O)c1c(c(c(c(c1)CCCCCCCCCCCCCCCC)O)C(=O)OC)C(=O)OC
• 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: 9.0595 ± 0.0004 Å
• b: 11.5721 ± 0.0005 Å
• c: 15.5179 ± 0.0006 Å
• α: 73.732 ± 0.003°
• β: 84.917 ± 0.003°
• γ: 87.568 ± 0.003°
• Cell volume: 1555.32 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No