Information card for entry 4025822

Structure parameters

• Formula: C23 H20 N4 O4 S2
• Calculated formula: C23 H20 N4 O4 S2
• SMILES: S(C(=S)C1=C(NC2N(C)C(=O)N(C)C(=O)C=2C1c1cc(N(=O)=O)ccc1)c1ccccc1)C
• Title of publication: Biginelli and Hantzsch-Type Reactions Leading to Highly Functionalized Dihydropyrimidinone, Thiocoumarin, and Pyridopyrimidinone Frameworks via Ring Annulation with β-Oxodithioesters
• Authors of publication: Ganesh Chandra Nandi; Subhasis Samai; Maya Shankar Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7785 - 7795
• a: 33.02 ± 0.007 Å
• b: 10.502 ± 0.002 Å
• c: 14.458 ± 0.002 Å
• α: 90°
• β: 115.11 ± 0.02°
• γ: 90°
• Cell volume: 4539.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No