Information card for entry 1545510

Structure parameters

• Formula: C14 H13 N O3 S
• Calculated formula: C14 H13 N O3 S
• SMILES: S(=O)(=O)(N(C(=O)c1ccccc1)c1ccccc1)C
• Title of publication: Palladium-Catalyzed Suzuki‒Miyaura Cross-Coupling of N-Mesylamides by N‒C Cleavage: Electronic Effect of the Mesyl Group
• Authors of publication: Liu, Chengwei; Liu, Yongmei; Liu, Ruzhang; Lalancette, Roger; Szostak, Roman; Szostak, Michal
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 9.2267 ± 0.0003 Å
• b: 9.9695 ± 0.0004 Å
• c: 28.6206 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2632.68 ± 0.16 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: 0.0288
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No