Information card for entry 1520261

Structure parameters

• Formula: C20 H20 Cl F N4 O3
• Calculated formula: C20 H20 Cl F N4 O3
• SMILES: c1(c(nccc1)NCc1c(cccc1F)Cl)C(=O)NN1C(=O)C(C1=O)(CC)CC
• 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: 22.318 ± 0.004 Å
• b: 10.108 ± 0.003 Å
• c: 9.029 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.9 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No