Information card for entry 2231500

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorophenyl)-4-methylpiperazine-1-carboxamide
• Formula: C12 H16 Cl N3 O
• Calculated formula: C12 H16 Cl N3 O
• SMILES: Clc1ccc(NC(=O)N2CCN(CC2)C)cc1
• Title of publication: <i>N</i>-(4-Chlorophenyl)-4-methylpiperazine-1-carboxamide
• Authors of publication: Li, Yu-Feng; Wang, Wen-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2453
• a: 24.92 ± 0.005 Å
• b: 9.5033 ± 0.0019 Å
• c: 11.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes