Information card for entry 7051539

Structure parameters

• Formula: C15 H11 N O5 S
• Calculated formula: C15 H11 N O5 S
• SMILES: S(=O)(=O)(ON1C(=O)c2c(C1=O)cccc2)c1ccc(cc1)C
• Title of publication: Crystal-state studies on p-toluenesulfonates of N-oxyimides—a possible structural basis of serine proteases inhibition
• Authors of publication: Stefanowicz, Piotr; Jaremko, Łukasz; Jaremko, Mariusz; Lis, Tadeusz
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 258
• a: 14.343 Å
• b: 6.654 ± 0.004 Å
• c: 15.08 ± 0.002 Å
• α: 90°
• β: 108.16 ± 0.03°
• γ: 90°
• Cell volume: 1367.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No