Information card for entry 2023035

Structure parameters

• Chemical name: Tetraethylammonium <i>N</i>-methanesulfonyl-4-nitro-2-phenoxyanilinide
• Formula: C21 H31 N3 O5 S
• Calculated formula: C21 H31 N3 O5 S
• Title of publication: Crystal structure of the tetra-ethyl-ammonium salt of the non-steroidal anti-inflammatory drug nimesulide (polymorph II).
• Authors of publication: Rybczyńska, Małgorzata; Sikorski, Artur
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 314 - 317
• a: 11.0276 ± 0.001 Å
• b: 10.7661 ± 0.0008 Å
• c: 19.635 ± 0.002 Å
• α: 90°
• β: 91.792 ± 0.009°
• γ: 90°
• Cell volume: 2330 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.121
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes