Information card for entry 4517198

Structure parameters

• Formula: C30 H20 N2 O4 S
• Calculated formula: C30 H20 N2 O4 S
• SMILES: Oc1c(c2c(n(nc2C(=O)c2ccc(cc2)C)c2ccccc2)c2sccc2)c(=O)oc2c1cccc2
• 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: 10.124 ± 0.014 Å
• b: 10.747 ± 0.015 Å
• c: 23.73 ± 0.03 Å
• α: 90.35 ± 0.02°
• β: 90.15 ± 0.02°
• γ: 90.37 ± 0.02°
• Cell volume: 2582 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1899
• Residual factor for significantly intense reflections: 0.1503
• Weighted residual factors for significantly intense reflections: 0.3953
• Weighted residual factors for all reflections included in the refinement: 0.4207
• Goodness-of-fit parameter for all reflections included in the refinement: 2.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No