Information card for entry 7155669

Structure parameters

• Formula: C13 H14 F N O5 S
• Calculated formula: C13 H14 F N O5 S
• SMILES: c1(ccc(cc1)F)C(=C\1CCCOS(=O)(=O)N1)\C(=O)OC
• Title of publication: Synthesis of Seven-Membered Heterocycles via Copper-Catalyzed Cross-Coupling of Terminal Alkynes with Diazo Compounds and Sequential Michael Addition
• Authors of publication: Yan, Shenghu; Cao, Shengyu; sun, jiangtao
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.0438 ± 0.0009 Å
• b: 10.0438 ± 0.0009 Å
• c: 29.02 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2927.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No