Information card for entry 2244179

Structure parameters

• Chemical name: 1-(4-Bromobenzoyl)-4-phenylpiperazine
• Formula: C17 H17 Br N2 O
• Calculated formula: C17 H17 Br N2 O
• SMILES: Brc1ccc(C(=O)N2CCN(CC2)c2ccccc2)cc1
• 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: 7.5162 ± 0.0003 Å
• b: 6.1125 ± 0.0002 Å
• c: 15.7249 ± 0.0005 Å
• α: 90°
• β: 98.625 ± 0.001°
• γ: 90°
• Cell volume: 714.28 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes