Information card for entry 2209762

Structure parameters

• Chemical name: 1-{[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2,6- dimethylphenyl)aminocarbonylmethyl]piperazine
• Formula: C23 H26 Br N5 O2
• Calculated formula: C23 H26 Br N5 O2
• SMILES: Brc1ccc(c2nc(on2)CN2CCN(CC(=O)Nc3c(cccc3C)C)CC2)cc1
• Title of publication: 1-{[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine
• Authors of publication: Wang, Hai-Bo; Liu, Zhi-Qian; Yan, Xiao-Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3465 - o3466
• a: 7.2 ± 0.0014 Å
• b: 9.53 ± 0.0019 Å
• c: 33.089 ± 0.007 Å
• α: 90°
• β: 94.71 ± 0.03°
• γ: 90°
• Cell volume: 2262.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1687
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes