Information card for entry 7153488

Structure parameters

• Formula: C12 H8 O5
• Calculated formula: C12 H8 O5
• SMILES: o1cc(c(=O)c2c1cccc2)C(=O)C(=O)OC
• Title of publication: 3-Methoxalylchromone‒a novel versatile reagent for the regioselective purine isostere synthesis.
• Authors of publication: Mkrtchyan, Satenik; Iaroshenko, Viktor O.; Dudkin, Sergii; Gevorgyan, Ashot; Vilches-Herrera, Marcelo; Ghazaryan, Gagik; Volochnyuk, Dmitriy M.; Ostrovskyi, Dmytro; Ahmed, Zeeshan; Villinger, Alexander; Sosnovskikh, Vyacheslav Ya; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5280 - 5284
• a: 10.476 ± 0.0008 Å
• b: 6.7599 ± 0.0005 Å
• c: 14.5944 ± 0.001 Å
• α: 90°
• β: 93.438 ± 0.004°
• γ: 90°
• Cell volume: 1031.67 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No