Information card for entry 7051538

Structure parameters

• Formula: C14 H16 N2 O7 S
• Calculated formula: C14 H16 N2 O7 S
• SMILES: S(=O)(=O)(ON1C(=O)[C@@H](NC(=O)OCC)CC1=O)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: 7.764 ± 0.002 Å
• b: 10.265 ± 0.003 Å
• c: 19.787 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No