Information card for entry 4517197

Structure parameters

• Formula: C29 H16 Cl2 N2 O6 S
• Calculated formula: C29 H16 Cl2 N2 O6 S
• SMILES: s1c(ccc1Cl)c1n(nc(c1c1c(O)c2c(oc1=O)cccc2)C(=O)c1ccc(Cl)cc1)c1ccccc1.O.O
• Title of publication: Catalyst-Free One-Pot Three-Component Synthesis of 4-Hydroxy-3-pyrazolylcoumarins in Ethanol at Room Temperature: Enolisable Aroylhydrazones as Efficient Ambident Nucleophile
• Authors of publication: Mukherjee, Sayan; Pramanik, Animesh
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• a: 32.917 ± 0.01 Å
• b: 10.637 ± 0.003 Å
• c: 22.889 ± 0.008 Å
• α: 90°
• β: 133.331 ± 0.008°
• γ: 90°
• Cell volume: 5830 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2384
• Residual factor for significantly intense reflections: 0.1638
• Weighted residual factors for significantly intense reflections: 0.4236
• Weighted residual factors for all reflections included in the refinement: 0.4497
• Goodness-of-fit parameter for all reflections included in the refinement: 2.451
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No