Information card for entry 2241652

Structure parameters

• Chemical name: (1<i>R</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: 9.2049 ± 0.0005 Å
• b: 25.4468 ± 0.0017 Å
• c: 8.2451 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1931.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No