Information card for entry 7160092

Structure parameters

• Formula: C23 H18 O4 S
• Calculated formula: C23 H18 O4 S
• Title of publication: Electrochemically driven regioselective construction of 4-sulfenyl-isochromenones from <i>o</i>-alkynylbenzoates and diaryl disulfides.
• Authors of publication: Dapkekar, Anil Balajirao; Satyanarayana, Gedu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 35
• Pages of publication: 7111 - 7116
• a: 8.3863 ± 0.0019 Å
• b: 18.506 ± 0.003 Å
• c: 12.78 ± 0.002 Å
• α: 90°
• β: 108.742 ± 0.007°
• γ: 90°
• Cell volume: 1878.2 ± 0.6 ų
• Cell temperature: 149 K
• Ambient diffraction temperature: 149 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No