Information card for entry 2014753

Structure parameters

• Chemical name: (R)-N,N-diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylammonium (2R,3R)(+)-hydrogen tartrate
• Formula: C26 H37 N O7
• Calculated formula: C26 H37 N O7
• SMILES: [C@H](c1c(O)ccc(C)c1)(c1ccccc1)CC[NH+](C(C)C)C(C)C.C(=O)(O)[C@H](O)[C@@H](O)C(=O)[O-]
• Title of publication: Tolterodinium (+)-(2<i>R</i>,3<i>R</i>)-hydrogen tartrate
• Authors of publication: Košutić-Hulita, Nada; Miroslav Žegarac
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o171 - o173
• a: 9.204 ± 0.001 Å
• b: 10.502 ± 0.001 Å
• c: 13.009 ± 0.001 Å
• α: 90°
• β: 93.061 ± 0.004°
• γ: 90°
• Cell volume: 1255.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes