Information card for entry 7111910

Structure parameters

• Formula: C16 H17 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: c1(ccccc1)C(=O)c1cc(C(=O)OCC)[nH]c1SCC
• Title of publication: Regiodivergent heterocyclization: a strategy for the synthesis of substituted pyrroles and furans using alpha-formyl ketene dithioacetals as common precursors
• Authors of publication: Ting Wu; Ling Pan; Xianxiu Xu; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1797
• a: 15.908 ± 0.004 Å
• b: 5.9035 ± 0.0014 Å
• c: 16.411 ± 0.004 Å
• α: 90°
• β: 102.783 ± 0.004°
• γ: 90°
• Cell volume: 1503 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No