Information card for entry 2021314

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-2-methyl-1<i>H</i>-imidazole hemihydrate
• Formula: C10 H10 Cl N2 O0.5
• Calculated formula: C10 H10 Cl N2 O0.5
• SMILES: Clc1ccc(c2nc([nH]c2)C)cc1.O
• Title of publication: Studies <i>via</i> X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1<i>H</i>-imidazoles of different electronic nature and their <i>in vitro</i> antifungal evaluation
• Authors of publication: Macías, Mario A.; Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Portilla, Jaime
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 10.4027 ± 0.0015 Å
• b: 18.093 ± 0.002 Å
• c: 11.1496 ± 0.0016 Å
• α: 90°
• β: 101.573 ± 0.014°
• γ: 90°
• Cell volume: 2055.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes