Information card for entry 7150479

Structure parameters

• Common name: Crystal 8 ((R)-1/4)
• Chemical name: Inclusion complex of (R)-alpha-[[(1,1-dimethylethyl)amino]methyl]- 3,5-dihydroxybenzenemethanol (2S,3S)-di-O-toluoyl tartrate hydrate and acetone
• Formula: C35 H45 N O13
• Calculated formula: C35 H45 N O13
• 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.CC(=O)C
• 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: 7.81 ± 0.001 Å
• b: 21.431 ± 0.004 Å
• c: 21.948 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3673.6 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No