Information card for entry 1502626

Structure parameters

• Formula: C17 H16 Br N O3 S
• Calculated formula: C17 H16 Br N O3 S
• SMILES: Brc1ccc(C2C3=C(NC(=C2C(=O)OC)C)CSCC3=O)cc1
• Title of publication: One-pot combinatorial synthesis of 4-aryl-1H-thiopyrano[3,4-b]pyridine-5-one derivatives.
• Authors of publication: Yao, Chang-Sheng; Wang, Cui-Hua; Jiang, Bei; Tu, Shu-Jiang
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 472 - 475
• a: 7.9826 ± 0.0001 Å
• b: 15.1896 ± 0.0002 Å
• c: 14.0058 ± 0.0002 Å
• α: 90°
• β: 106.311 ± 0.001°
• γ: 90°
• Cell volume: 1629.89 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No