Information card for entry 2017165

Structure parameters

• Chemical name: (<i>S</i>)-2-methylpiperazinium (2<i>S</i>,3<i>S</i>)-tartrate dihydrate
• Formula: C9 H22 N2 O8
• Calculated formula: C9 H22 N2 O8
• SMILES: [NH2+]1CC[NH2+]C[C@@H]1C.O[C@H](C(=O)[O-])[C@H](O)C(=O)[O-].O.O
• Title of publication: A pair of diastereomeric 1:1 salts of (<i>S</i>)- and (<i>R</i>)-2-methylpiperazine with (2<i>S</i>,3<i>S</i>)-tartaric acid
• Authors of publication: Katagiri, Hiroshi; Morimoto, Masao; Sakai, Kenichi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o357 - o360
• a: 6.083 ± 0.0009 Å
• b: 10.8648 ± 0.0016 Å
• c: 9.6826 ± 0.0014 Å
• α: 90°
• β: 102.621 ± 0.005°
• γ: 90°
• Cell volume: 624.47 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes