Information card for entry 1557151

Structure parameters

• Formula: C28 H29 N O10
• Calculated formula: C28 N O10
• SMILES: O([C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)O)C(=O)c1ccccc1.OCC[NH2+]C[C@@H](O)c1ccccc1
• Title of publication: Optical Resolution of 2-(2'-Hydroxyethylamino)-1-phenylethanol, and the Crystal Structures of Two Polymorphic Modifications of the (2R,3R)-O,O'-Dibenzoyl Hydrogen Tartrate Salt of the (S)-(+)-Enantiomer
• Authors of publication: Marthi, Katalin; Larsen, Sine; Acs, Maria; Balint, Jozsef; Fogassy, Elemer
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 367 - 378
• a: 8.0047 ± 0.0008 Å
• b: 11.865 ± 0.002 Å
• c: 28.065 ± 0.005 Å
• α: 90°
• β: 91.41 ± 0.011°
• γ: 90°
• Cell volume: 2664.7 ± 0.7 ų
• Ambient diffraction temperature: 112 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 significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No