Information card for entry 7150476

Structure parameters

• Common name: Crystal 7 ((R)-1/4)
• Chemical name: (R)-alpha-[[(1,1-dimethylethyl)amino]methyl]-3,5-dihydroxybenzenemethanol (2S,3S)-di-O-toluoyl tartrate hydrate
• Formula: C32 H39 N O12
• Calculated formula: C32 H39 N O12
• 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-].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: 7.917 ± 0.002 Å
• b: 19.736 ± 0.005 Å
• c: 21.32 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3331.2 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.152
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No