Information card for entry 7152039

Structure parameters

• Formula: C17 H16 Cl2 O6
• Calculated formula: C17 H16 Cl2 O6
• SMILES: [C@@H]12C(=O)c3ccccc3O[C@H]1[C@@H](C(=O)[C@@H]([C@]2(C(Cl)Cl)O)C(=O)OC)C.[C@H]12C(=O)c3ccccc3O[C@@H]1[C@H](C(=O)[C@H]([C@@]2(C(Cl)Cl)O)C(=O)OC)C
• 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: 27.4384 ± 0.001 Å
• b: 5.6289 ± 0.0002 Å
• c: 22.7063 ± 0.0008 Å
• α: 90°
• β: 112.241 ± 0.003°
• γ: 90°
• Cell volume: 3246 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No