Information card for entry 7242675

Structure parameters

• Formula: C13 H12 O3 S2
• Calculated formula: C13 H12 O3 S2
• Title of publication: Oxy-sulfonylation of terminal alkynes via C‒S coupling enabled by copper photoredox catalysis
• Authors of publication: Pampana, V. Kishore Kumar; Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Das, Deb Kumar; Lin, Chun-Cheng; Hwu, Jih Ru; Hwang, Kuo Chu
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 10
• Pages of publication: 3569 - 3574
• a: 5.5069 ± 0.0006 Å
• b: 13.3044 ± 0.0016 Å
• c: 35.296 ± 0.004 Å
• α: 84.488 ± 0.005°
• β: 88.558 ± 0.005°
• γ: 89.975 ± 0.005°
• Cell volume: 2573.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.301
• Weighted residual factors for all reflections included in the refinement: 0.3075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No