Information card for entry 7111911

Structure parameters

• Formula: C19 H23 N O4 S2
• Calculated formula: C19 H23 N O4 S2
• SMILES: c1(ccccc1)C1(C(=C(SCC)SCC)C=C(C(=O)OCC)N1C=O)O
• 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: 8.623 ± 0.0006 Å
• b: 10.8704 ± 0.0007 Å
• c: 10.8806 ± 0.0007 Å
• α: 81.701 ± 0.001°
• β: 86.189 ± 0.001°
• γ: 78.49 ± 0.001°
• Cell volume: 988.18 ± 0.11 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: 0.0517
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No