Information card for entry 2204475

Structure parameters

• Chemical name: 1-[(2,6-Dimethylphenyl)aminocarbonylmethyl]- 4-{[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• Formula: C23 H26 N6 O4
• Calculated formula: C23 H26 N6 O4
• SMILES: O=N(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C
• Title of publication: 1-[(2,6-Dimethylphenyl)aminocarbonylmethyl]-4-{[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• Authors of publication: Wang, Hai-Bo; Chen, Jia-Hui; Pu, Yue-Qing; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2041 - o2042
• a: 7.224 ± 0.0014 Å
• b: 9.565 ± 0.0019 Å
• c: 33.245 ± 0.007 Å
• α: 90°
• β: 95.22 ± 0.03°
• γ: 90°
• Cell volume: 2287.6 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes