Information card for entry 2244178

Structure parameters

• Chemical name: 1-Benzoyl-4-(4-nitrophenyl)piperazine
• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: O=C(N1CCN(CC1)c1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine and 1-(4-bromobenzoyl)-4-phenylpiperazine at 90K
• Authors of publication: Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 18.7779 ± 0.0004 Å
• b: 10.0699 ± 0.0002 Å
• c: 15.7288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2974.18 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes