Information card for entry 7111913

Structure parameters

• Formula: C19 H16 O4 S2
• Calculated formula: C19 H16 O4 S2
• SMILES: S(=O)(=O)(c1c(C(=O)c2ccccc2)c(oc1)SC)c1ccc(C)cc1
• 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: 13.51 ± 0.004 Å
• b: 8.068 ± 0.003 Å
• c: 17.081 ± 0.005 Å
• α: 90°
• β: 107.751 ± 0.006°
• γ: 90°
• Cell volume: 1773.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1312
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No