Information card for entry 4021660

Structure parameters

• Common name: 1-[2,3-diphenyl-4-(2,2,2-trifluoroacetyl)piperazino]-2,2,2-trifluoro-1-ethanone
• Chemical name: 1-[2,3-diphenyl-4-(2,2,2-trifluoroacetyl)piperazino]-2,2,2-trifluoro-1-ethanone
• Formula: C20 H16 F6 N2 O2
• Calculated formula: C20 H16 F6 N2 O2
• SMILES: N1([C@H]([C@@H](N(CC1)C(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(=O)C(F)(F)F.N1([C@@H]([C@H](N(CC1)C(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(=O)C(F)(F)F
• Title of publication: A Simple Method of Synthesis of (±)-2,3-Diarylpiperazines and a Novel Method of Resolution of (±)-2,3-Diphenylpiperazine
• Authors of publication: Pothiappan Vairaprakash; Mariappan Periasamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3636 - 3638
• a: 22.3786 ± 0.001 Å
• b: 16.5405 ± 0.0007 Å
• c: 11.1443 ± 0.0005 Å
• α: 90°
• β: 103.305 ± 0.001°
• γ: 90°
• Cell volume: 4014.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.158
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2291
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No