Information card for entry 2006170

Structure parameters

• Chemical name: N-(4-chlorobenzyl)-2-(1H-imidazol-1-ylmethyl)aniline
• Formula: C17 H16 Cl N3
• Calculated formula: C17 H16 Cl N3
• SMILES: Clc1ccc(CNc2c(cccc2)Cn2cncc2)cc1
• Title of publication: The Antifungal Agent 1-[2-(4-Chlorobenzylamino)benzyl]-1<i>H</i>-imidazole
• Authors of publication: Ettorre, Alessandro; Biava, Mariangela; Fioravanti, Rossella; Porretta, Giulio Cesare
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 761 - 762
• a: 11.065 ± 0.001 Å
• b: 5.614 ± 0.002 Å
• c: 24.225 ± 0.002 Å
• α: 90°
• β: 90.728 ± 0.006°
• γ: 90°
• Cell volume: 1504.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1531
• Weighted residual factors for significantly intense reflections: 0.1531
• Goodness-of-fit parameter for all reflections: 0.657
• Goodness-of-fit parameter for significantly intense reflections: 0.657
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No