Information card for entry 7158025

Structure parameters

• Formula: C19 H26 N2 O4 S
• Calculated formula: C19 H26 N2 O4 S
• Title of publication: Diastereoselective synthesis of conformationally restricted KOR agonists.
• Authors of publication: Ilari, Denise; Maskri, Sarah; Schepmann, Dirk; Köhler, Jens; Daniliuc, Constantin G.; Koch, Oliver; Wünsch, Bernhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4082 - 4099
• a: 8.5936 ± 0.0002 Å
• b: 9.1593 ± 0.0002 Å
• c: 11.8002 ± 0.0003 Å
• α: 97.475 ± 0.001°
• β: 95.711 ± 0.001°
• γ: 98.379 ± 0.001°
• Cell volume: 904.42 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No