Information card for entry 2206202

Structure parameters

• Chemical name: 4-{[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(2,6- dimethylphenyl)aminocarbonylmethyl]piperazine
• Formula: C23 H26 Cl N5 O2
• Calculated formula: C23 H26 Cl N5 O2
• SMILES: Clc1ccccc1c1noc(n1)CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C
• Title of publication: 4-{[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine
• Authors of publication: Wang, Hai-Bo; Pu, Yue-Qing; Chen, Jia-Hui; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o1994 - o1996
• a: 12.296 ± 0.001 Å
• b: 10.587 ± 0.002 Å
• c: 17.164 ± 0.002 Å
• α: 90°
• β: 99.77 ± 0.03°
• γ: 90°
• Cell volume: 2202 ± 0.6 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes