Information card for entry 7152613

Structure parameters

• Formula: C22 H13 N O8
• Calculated formula: C22 H13 N O8
• SMILES: O(C)C(=O)c1c(O)c2C(=O)Oc3ccccc3c2c(C(=O)c2c(cccc2)N(=O)=O)c1
• 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: 8.6996 ± 0.0003 Å
• b: 9.4687 ± 0.0003 Å
• c: 11.8581 ± 0.0004 Å
• α: 87.36 ± 0.002°
• β: 71.996 ± 0.001°
• γ: 77.073 ± 0.001°
• Cell volume: 905.14 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No