Information card for entry 4505630

Structure parameters

• Formula: C16 H12 N2 O S4
• Calculated formula: C16 H12 N2 O S4
• SMILES: s1c(C2C(=C(SC(=C2C#N)N)SC)C(=O)c2sccc2)ccc1
• Title of publication: 4-Dimethylamino Pyridine-Promoted One-Pot Three-Component Regioselective Synthesis of Highly Functionalized 4H-Thiopyrans via Heteroannulation of β-Oxodithioesters.
• Authors of publication: Verma, Rajiv Kumar; Verma, Girijesh Kumar; Shukla, Gaurav; Nagaraju, Anugula; Singh, Maya Shankar
• Journal of publication: ACS combinatorial science
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 224 - 230
• a: 8.6868 ± 0.0003 Å
• b: 12.061 ± 0.0003 Å
• c: 16.5857 ± 0.0006 Å
• α: 90°
• β: 90.843 ± 0.002°
• γ: 90°
• Cell volume: 1737.52 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No