Information card for entry 7242676

Structure parameters

• Formula: C14 H11 Cl O3 S
• Calculated formula: C14 H11 Cl O3 S
• SMILES: Clc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1
• 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: 13.3682 ± 0.0005 Å
• b: 7.2588 ± 0.0003 Å
• c: 26.6061 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2581.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No