Information card for entry 7111912

Structure parameters

• Formula: C16 H17 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: c1(ccccc1)c1c(cc(C(=O)OCC)[nH]1)C(=O)SCC
• 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: 8.094 ± 0.002 Å
• b: 9.747 ± 0.003 Å
• c: 10.514 ± 0.003 Å
• α: 76.657 ± 0.005°
• β: 81.203 ± 0.006°
• γ: 78.138 ± 0.005°
• Cell volume: 785 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No