Information card for entry 7154181

Structure parameters

• Chemical name: 1-{2-[(2,4-Dimethylphenyl)amino]-5-[(2-hydroxyphenyl)carbonyl]furan-3-yl}ethan-1-one
• Formula: C21 H19 N O4
• Calculated formula: C21 H19 N O4
• SMILES: N(c1oc(cc1C(=O)C)C(=O)c1c(O)cccc1)c1c(cc(cc1)C)C
• Title of publication: Synthesis of functionalized 2-salicyloylfurans, furo[3,2-b]chromen-9-ones and 2-benzoyl-8H-thieno[2,3-b]indoles by one-pot cyclizations of 3-halochromones with β-ketoamides and 1,3-dihydroindole-2-thiones.
• Authors of publication: Savych, Iryna; Gläsel, Tim; Villinger, Alexander; Sosnovskikh, Vyacheslav Ya; Iaroshenko, Viktor O.; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 729 - 750
• a: 53.5172 ± 0.0016 Å
• b: 17.0124 ± 0.0006 Å
• c: 7.5768 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6898.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No