Information card for entry 2010386

Structure parameters

• Formula: C25 H25 N O5 S
• Calculated formula: C25 H25 N O5 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N1[C@@H]([C@](O)(c2ccccc2C1)CC(=O)OC)c1ccccc1.S(=O)(=O)(c1ccc(C)cc1)N1[C@H]([C@@](O)(c2ccccc2C1)CC(=O)OC)c1ccccc1
• Title of publication: Methyl (3<i>R</i>*,4<i>R</i>*)-4-Hydroxy-3-phenyl-2-(<i>p</i>-toluenesulfonyl)-1,2,3,4-tetrahydro-4-isoquinolinylacetate
• Authors of publication: Urtiaga, M.K.; Badiá, D.; Domínguez, E.; González-Cameno, A.M.; Amigó, J.M.; Reventós, M.M.; Debaerdemaeker, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 112 - 114
• a: 15.606 ± 0.002 Å
• b: 10.624 ± 0.002 Å
• c: 13.499 ± 0.002 Å
• α: 90°
• β: 98.89 ± 0.01°
• γ: 90°
• Cell volume: 2211.2 ± 0.6 ų
• Cell temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.037
• Goodness-of-fit parameter for significantly intense reflections: 0.873
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No