Information card for entry 7155777

Structure parameters

• Formula: C24 H27 N3 O2
• Calculated formula: C24 H27 N3 O2
• SMILES: [C@H]12N(C(=O)[C@H](N(C1=O)Cc1ccccc1)C[C@@H]2N1CCCC1)Cc1ccccc1
• Title of publication: Stereoselective synthesis of conformationally restricted KOR agonists based on the 2,5-diazabicyclo[2.2.2]octane scaffold
• Authors of publication: Wuensch, Bernhard; Wittig, Christian; Schepmann, Dirk; Soeberdt, Michael; Daniliuc, Constantin Gabriel
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 13.727 ± 0.0003 Å
• b: 13.727 ± 0.0003 Å
• c: 10.9453 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2062.43 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No