Information card for entry 2234347

Structure parameters

• Common name: (<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate
• Chemical name: (<i>R</i>)-dimethyl{2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl}azanium (<i>R</i>,<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate
• Formula: C21 H28 N2 O7
• Calculated formula: C21 H28 N2 O7
• SMILES: [C@@](C)(c1ccccc1)(c1ncccc1)OCC[NH+](C)C.C(=O)([O-])[C@H](O)[C@@H](O)C(=O)O
• Title of publication: (<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate
• Authors of publication: Dayananda, A.S.; Dutkiewicz, Grzegorz; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1054 - o1055
• a: 7.4419 ± 0.0004 Å
• b: 18.4394 ± 0.0008 Å
• c: 8.3517 ± 0.0004 Å
• α: 90°
• β: 108.301 ± 0.005°
• γ: 90°
• Cell volume: 1088.09 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes