Information card for entry 7150478

Structure parameters

• Common name: Crystal 5((S)-1/4)
• Chemical name: (S)-alpha-[[(1,1-dimethylethyl)amino]methyl]-3,5-dihydroxybenzenemethanol (2S,3S)-di-O-toluoyl tartrate
• Formula: C32 H37 N O11
• Calculated formula: C32 H37 N O11
• SMILES: Oc1cc(cc(O)c1)[C@H](O)C[NH2+]C(C)(C)C.O(C(=O)c1ccc(C)cc1)[C@H](C(=O)O)[C@H](OC(=O)c1ccc(cc1)C)C(=O)[O-]
• Title of publication: Facile resolution of racemic terbutaline and a study of molecular recognition through chiral supramolecules based on enantiodifferentiating self-assemblyElectronic supplementary information (ESI) available: 1) 1H and 13C NMR analyses of (R)-1·4 and (S)-1·4; 2) ORTEP views and stacking structures of crystals 5, 7 and 8; 3) DSC and TG analyses of the more- and less-soluble salts. See http://www.rsc.org/suppdata/ob/b2/b211327a/
• Authors of publication: Liao, Jian; Peng, Xiaohua; Zhang, Juhua; Yu, Kaibei; Cui, Xin; Zhu, Jin; Deng, Jingen
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1080
• a: 7.506 ± 0.001 Å
• b: 18.714 ± 0.003 Å
• c: 11.59 ± 0.002 Å
• α: 90°
• β: 103.03 ± 0.01°
• γ: 90°
• Cell volume: 1586.1 ± 0.4 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: 0.0676
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No