Information card for entry 1557591

Structure parameters

• Common name: (2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid
• Formula: C16 H17 N O4 S
• Calculated formula: C16 N O4 S
• SMILES: S([C@@H]([C@H](O)C(=O)O)c1ccc(OC)cc1)c1c(N)cccc1
• Title of publication: Structural Study of the Solid-State Ring-Closure Reaction of (2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid
• Authors of publication: Marthi, Katalin; Larsen, Sine; Acs, Maria; Fogassy, Elemer
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 899 - 905
• a: 14.24 ± 0.002 Å
• b: 5.3154 ± 0.0011 Å
• c: 19.535 ± 0.006 Å
• α: 90°
• β: 91.93 ± 0.02°
• γ: 90°
• Cell volume: 1477.8 ± 0.6 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: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No