Information card for entry 7152623

Structure parameters

• Formula: C31 H21 N O5
• Calculated formula: C31 H21 N O5
• SMILES: N(=O)(=O)c1ccc(c2c(c(O)c(cc2C(=O)c2c(O)cccc2)c2ccccc2)c2ccccc2)cc1
• 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: 36.4369 ± 0.0012 Å
• b: 40.2125 ± 0.0014 Å
• c: 6.8319 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10010.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No