Information card for entry 7248317

Structure parameters

• Formula: C11 H11 N O2 Se
• Calculated formula: C11 H11 N O2 Se
• SMILES: [Se]1N(C(=O)c2c1cccc2)C(=O)C(C)C
• Title of publication: Ebselen analogues with dual human neutrophil elastase (HNE) inhibitory and antiradical activity
• Authors of publication: Crocetti, Letizia; Catarzi, Francesca; Giovannoni, Maria Paola; Vergelli, Claudia; Bartolucci, Gianluca; Pallecchi, Marco; Paoli, Paola; Rossi, Patrizia; Lippi, Martina; Schepetkin, Igor A.; Quinn, Mark T.; Guerrini, Gabriella
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 12.9756 ± 0.0011 Å
• b: 7.1286 ± 0.0006 Å
• c: 22.9309 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No