Information card for entry 1557754

Structure parameters

• Common name: (S)-3-(2'-HYDROXY-2'-PHENYLETHYL)-2-THIAZOLIDINIMINIUM (2R,3R)-O,O'-DIBENZOYL HYDROGEN TARTRATE)
• Formula: C30 H32 N2 O10 S
• Calculated formula: C30 N2 O10 S
• SMILES: S1C(=[NH2+])N(CC1)C[C@@H](O)c1ccccc1.O([C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)O)C(=O)c1ccccc1.OC
• Title of publication: The Optical Resolution of 3-(2'-Hydroxy-2'-phenylethyl)-2-thiazolidinimine and the Crystal Structure 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: 1995
• Journal volume: 49
• Pages of publication: 20 - 27
• a: 7.5831 ± 0.0009 Å
• b: 12.5698 ± 0.0014 Å
• c: 15.835 ± 0.002 Å
• α: 90°
• β: 101.98 ± 0.009°
• γ: 90°
• Cell volume: 1476.5 ± 0.3 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 5
• 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: 0.0255
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No