Information card for entry 4037463

Structure parameters

• Formula: C16 H15 F N2 O3 S
• Calculated formula: C16 H15 F N2 O3 S
• SMILES: S(=O)(=O)(Nc1c(F)cccc1C1OCCN=1)c1ccc(cc1)C
• Title of publication: Oxazoline-Promoted Rh-Catalyzed C-H Amidation of Benzene Derivatives with Sulfonamides and Trifluoroacetamide. A Comparative Study.
• Authors of publication: Maiden, Tracy M. M.; Swanson, Stephen; Procopiou, Panayiotis A.; Harrity, Joseph P. A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10641 - 10650
• a: 12.8578 ± 0.0005 Å
• b: 13.6398 ± 0.0006 Å
• c: 9.0487 ± 0.0004 Å
• α: 90°
• β: 108.461 ± 0.002°
• γ: 90°
• Cell volume: 1505.28 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No