Information card for entry 7153914

Structure parameters

• Formula: C19 H21 N O3
• Calculated formula: C19 H21 N O3
• SMILES: c1(c(cccc1)C(OC)OC)[C@@H]([C@H](O)c1ccccc1)CC#N.c1(c(cccc1)C(OC)OC)[C@H]([C@@H](O)c1ccccc1)CC#N
• Title of publication: Synthesis and pharmacological evaluation of like- and unlike-configured tetrahydro-2-benzazepines with the α-substituted benzyl moiety in the 5-position.
• Authors of publication: Hasebein, Peer; Frehland, Bastian; Lehmkuhl, Kirstin; Fröhlich, Roland; Schepmann, Dirk; Wünsch, Bernhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5407 - 5426
• a: 12.552 ± 0.001 Å
• b: 8.49 ± 0.001 Å
• c: 15.725 ± 0.001 Å
• α: 90°
• β: 104.14 ± 0.01°
• γ: 90°
• Cell volume: 1625 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No