Information card for entry 7153249

Structure parameters

• Common name: 2-Cyclopropyl-4H-thiopyrano(2,3-b)pyridin-4-one
• Chemical name: 2-Cyclopropyl-4H-thiopyrano[2,3-b]pyridin-4-one
• Formula: C11 H9 N O S
• Calculated formula: C11 H9 N O S
• SMILES: S1C(=CC(=O)c2c1nccc2)C1CC1
• Title of publication: Microwave-assisted three-component coupling-addition-S(N)Ar (CASNAR) sequences to annelated 4H-thiopyran-4-ones.
• Authors of publication: Willy, Benjamin; Frank, Walter; Müller, Thomas J J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 90 - 95
• a: 8.2503 ± 0.0009 Å
• b: 22.33 ± 0.003 Å
• c: 10.694 ± 0.002 Å
• α: 90°
• β: 103.4 ± 0.03°
• γ: 90°
• Cell volume: 1916.5 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No