Information card for entry 2108565

Structure parameters

• Formula: C18 H12 Cl4 N2 O
• Calculated formula: C18 H12 Cl4 N2 O
• SMILES: Clc1cc(Cl)c(cc1)c1nc(n(c1)CC(=O)c1c(Cl)cc(Cl)cc1)C
• Title of publication: Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity
• Authors of publication: Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 4.4932 ± 0.0005 Å
• b: 10.9707 ± 0.0011 Å
• c: 18.786 ± 0.002 Å
• α: 76.483 ± 0.009°
• β: 83.305 ± 0.009°
• γ: 78.976 ± 0.009°
• Cell volume: 881.25 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes