Information card for entry 7231958

Structure parameters

• Chemical name: 1-(3-Bromobenzoyl)-4-(4-nitrophenyl)piperazine
• Formula: C17 H16 Br N3 O3
• Calculated formula: C17 H16 Br N3 O3
• Title of publication: NMR-based investigations of acyl-functionalized piperazines concerning their conformational behavior in solution
• Authors of publication: Wodtke, Robert; Steinberg, Janine; Köckerling, Martin; Löser, Reik; Mamat, Constantin
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 71
• Pages of publication: 40921
• a: 7.842 ± 0.003 Å
• b: 25.3 ± 0.009 Å
• c: 8.024 ± 0.003 Å
• α: 90°
• β: 94.67 ± 0.01°
• γ: 90°
• Cell volume: 1586.7 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0929
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No