Information card for entry 2022758

Structure parameters

• Common name: <i>N</i>-(4-Fluorophenyl)-<i>N</i>-isopropyl-2-(methylsulfonyl)acetamide
• Chemical name: <i>N</i>-(4-Fluorophenyl)-2-(methylsulfonyl)-<i>N</i>-(propan-2-yl)acetamide
• Formula: C12 H16 F N O3 S
• Calculated formula: C12 H16 F N O3 S
• SMILES: S(=O)(=O)(CC(=O)N(c1ccc(F)cc1)C(C)C)C
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of <i>N</i>-(4-fluoro-phen-yl)-<i>N</i>-isopropyl-2-(methyl-sulfon-yl)acetamide.
• Authors of publication: Geetha, Doreswamy; Anil Kumar, Haleyur G.; Mohan Kumar, Thaluru M.; Srinivasa, Gejjalagere R.; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 512 - 515
• a: 12.953 ± 0.0003 Å
• b: 8.7657 ± 0.0002 Å
• c: 11.7723 ± 0.0003 Å
• α: 90°
• β: 100.457 ± 0.001°
• γ: 90°
• Cell volume: 1314.45 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0373
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes