Information card for entry 2241651

Structure parameters

• Chemical name: (1<i>S</i>*,2<i>R</i>*)-7-Methoxy-2-methyl-3-(4-phenylbutyl)-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol
• Formula: C22 H29 N O2
• Calculated formula: C22 H29 N O2
• SMILES: [C@H]1([C@H](N(CCc2cc(ccc12)OC)CCCCc1ccccc1)C)O.[C@@H]1([C@@H](N(CCc2cc(ccc12)OC)CCCCc1ccccc1)C)O
• Title of publication: Novel GluN2B selective NMDA receptor antagonists: relative configuration of 7-methoxy-2-methyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ols
• 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: 687 - 691
• a: 10.3594 ± 0.0002 Å
• b: 18.8246 ± 0.0004 Å
• c: 10.9981 ± 0.0003 Å
• α: 90°
• β: 117.889 ± 0.001°
• γ: 90°
• Cell volume: 1895.65 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No