Information card for entry 7152615

Structure parameters

• Formula: C20 H18 O9
• Calculated formula: C20 H18 O9
• SMILES: Oc1ccc(cc1C(=O)c1cc(c(O)c(c1C(=O)OC)C(=O)OC)C(=O)OC)C
• Title of publication: Reactions of 3-acylchromones with dimethyl 1,3-acetonedicarboxylate and 1,3-diphenylacetone: one-pot synthesis of functionalized 2-hydroxybenzophenones, 6H-benzo[c]chromenes and benzo[c]coumarins.
• Authors of publication: Iaroshenko, Viktor O.; Savych, Iryna; Villinger, Alexander; Sosnovskikh, Vyacheslav Ya; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 47
• Pages of publication: 9344 - 9348
• a: 8.9975 ± 0.0008 Å
• b: 10.6797 ± 0.0011 Å
• c: 11.4242 ± 0.0017 Å
• α: 107.022 ± 0.008°
• β: 99.434 ± 0.008°
• γ: 111.65 ± 0.005°
• Cell volume: 928.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No