Information card for entry 1553971

Structure parameters

• Formula: C10 H9 Br F N O4 S
• Calculated formula: C10 H9 Br F N O4 S
• SMILES: Brc1ccc2C(=O)N(OC)C(c2c1)CS(=O)(=O)F
• Title of publication: Rhodium(iii)-catalyzed Oxidative Coupling of N-Methoxybenzamides and Ethenesulfonyl fluoride: a C‒H Bond Activation Strategy for the Preparation of 2-Aryl ethenesulfonyl fluorides and Sulfonyl fluoride Substituted γ-Lactams
• Authors of publication: Wang, Shi-Meng; Li, Chen; Leng, Jing; Bukhari, Syed Nasir Abbas; Qin, Hua-Li
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1411
• a: 8.7382 ± 0.0006 Å
• b: 5.8569 ± 0.0004 Å
• c: 23.8346 ± 0.0018 Å
• α: 90°
• β: 91.141 ± 0.001°
• γ: 90°
• Cell volume: 1219.58 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0996
• 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