Information card for entry 2231885

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• Formula: C15 H16 Cl N5 O
• Calculated formula: C15 H16 Cl N5 O
• SMILES: Clc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1
• Title of publication: <i>N</i>-(4-Chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• Authors of publication: Li, Yu-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2575
• a: 9.992 ± 0.002 Å
• b: 9.978 ± 0.002 Å
• c: 31.197 ± 0.006 Å
• α: 90°
• β: 92.5 ± 0.03°
• γ: 90°
• Cell volume: 3107.4 ± 1.1 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: 0.1384
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes