Information card for entry 2235633

Structure parameters

• Common name: 2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine
• Formula: C20 H18 Br N5
• Calculated formula: C20 H18 Br N5
• SMILES: Brc1ccc(c2nc3c(c(NCCCn4cncc4)n2)cccc3)cc1
• Title of publication: 2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine
• Authors of publication: Pérez-Fehrmann, Marcia; Kesternich, Victor; Verdugo, Felipe; Christen, Philippe; Besnard, Céline
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2249
• a: 8.8557 ± 0.0007 Å
• b: 9.5113 ± 0.0006 Å
• c: 11.373 ± 0.0007 Å
• α: 99.682 ± 0.005°
• β: 101.432 ± 0.006°
• γ: 97.211 ± 0.006°
• Cell volume: 912.96 ± 0.11 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes