Information card for entry 7152624

Structure parameters

• Formula: C29 H20 O3 S
• Calculated formula: C29 H20 O3 S
• SMILES: s1c(C(=O)c2cc(c(O)c(c2c2c(O)cccc2)c2ccccc2)c2ccccc2)ccc1
• 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: 7.6625 ± 0.0007 Å
• b: 22.434 ± 0.002 Å
• c: 25.438 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4372.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No