Information card for entry 1520262

Structure parameters

• Formula: C14 H18 N2 O4 S
• Calculated formula: C14 H18 N2 O4 S
• SMILES: S(=O)(=O)(NN1C(=O)C(CC)(CC)C1=O)c1ccc(cc1)C
• Title of publication: A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors
• Authors of publication: Areias, L. R. P.; Ruivo, E. F. P.; Gonçalves, L. M.; Duarte, M. T.; André, V.; Moreira, R.; Lucas, S. D.; Guedes, R. C.
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 64
• Pages of publication: 51717 - 51721
• a: 6.702 ± 0.003 Å
• b: 11.902 ± 0.006 Å
• c: 18.892 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1507 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No