Information card for entry 4021661

Structure parameters

• Common name: (2S,3S)-2,3-diphenylhexahydropyrazinediium(2R,3R)-2,3-dihydroxybutanediote
• Chemical name: (2S,3S)-2,3-diphenylhexahydropyrazinediium(2R,3R)-2,3-dihydroxybutanedioate
• Formula: C20 H28 N2 O8
• Calculated formula: C20 H28 N2 O8
• SMILES: O[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O.[NH2+]1[C@H]([C@@H]([NH2+]CC1)c1ccccc1)c1ccccc1.O.O
• 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: 9.2088 ± 0.001 Å
• b: 35.387 ± 0.004 Å
• c: 6.2519 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2037.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No