Information card for entry 2005774

Structure parameters

• Chemical name: (S)-5,6-Dimethoxy-1,2,3,4-tetrahydro-2-naphthalenamine (S)-mandelic acid salt
• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: O(c1ccc2C[C@@H]([NH3+])CCc2c1OC)C.[O-]C(=O)[C@@H](O)c1ccccc1
• Title of publication: (<i>S</i>)-5,6-Dimethoxy-1,2,3,4-tetrahydro-2-naphthalenamine‒ <small>L</small>-(+)-Mandelic Acid (1/1): the Absolute Configuration of a Precursor of the Active Stereoisomer of 5,6-ADTN, an Important Dopaminergic Agonist
• Authors of publication: Fantucci, M.; Montanari, S.; Santangelo, F.; Ianelli, S.; Nardelli, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3147 - 3150
• a: 33.01 ± 0.03 Å
• b: 7.915 ± 0.004 Å
• c: 7.096 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.0602
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No