Information card for entry 2241649

Structure parameters

• Chemical name: (1<i>S</i>*,2<i>R</i>*)-7-Benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol
• Formula: C25 H27 N O4 S
• Calculated formula: C25 H27 N O4 S
• SMILES: [C@H]1([C@H](N(CCc2cc(ccc12)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C)O.[C@@H]1([C@@H](N(CCc2cc(ccc12)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C)O
• Title of publication: Crystal structure of (1<i>S</i>*,2<i>R</i>*)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists
• Authors of publication: Tewes, Bastian; Frehland, Bastian; Fröhlich, Roland; Wünsch, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 683 - 686
• a: 7.5071 ± 0.0002 Å
• b: 23.6113 ± 0.0008 Å
• c: 24.518 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4345.9 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes