Information card for entry 2017166

Structure parameters

• Chemical name: (<i>R</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@@H](C1)C.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: 6.1303 ± 0.0002 Å
• b: 11.3207 ± 0.0005 Å
• c: 18.357 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.96 ± 0.08 ų
• Cell temperature: 108 K
• Ambient diffraction temperature: 108 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes