Information card for entry 2108563

Structure parameters

• Formula: C18 H14 Cl2 N2 O
• Calculated formula: C18 H14 Cl2 N2 O
• SMILES: Clc1ccc(c2nc(n(c2)CC(=O)c2ccc(Cl)cc2)C)cc1
• 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: 11.351 ± 0.003 Å
• b: 16.259 ± 0.006 Å
• c: 9.589 ± 0.003 Å
• α: 90°
• β: 107.41 ± 0.03°
• γ: 90°
• Cell volume: 1688.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes