Information card for entry 7152621

Structure parameters

• Formula: C31.5 H24 O3.5
• Calculated formula: C31 H22 O3
• SMILES: c1(c(c(c(cc1c1ccccc1)C(=O)c1c(cccc1)O)c1ccccc1)c1ccccc1)O
• 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: 10.5603 ± 0.0005 Å
• b: 8.7419 ± 0.0004 Å
• c: 25.2998 ± 0.0011 Å
• α: 90°
• β: 94.71 ± 0.002°
• γ: 90°
• Cell volume: 2327.72 ± 0.18 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: 0.0915
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No