Information card for entry 7119186

Structure parameters

• Formula: C20 H27 Cl2 N3 O2
• Calculated formula: C20 H27 Cl2 N3 O2
• SMILES: Clc1cc(CC(=O)N2CCO[C@@H]3CN(C[C@H]([C@@H]23)N2CCCC2)C)ccc1Cl.Clc1cc(CC(=O)N2CCO[C@H]3CN(C[C@@H]([C@H]23)N2CCCC2)C)ccc1Cl
• Title of publication: Synthesis and pharmacological evaluation of conformationally restricted κ-opioid receptor agonists
• Authors of publication: Wenker, Yvonne; Soeberdt, Michael; Daniliuc, Constantin; Ständer, Sonja; Schepmann, Dirk; Wünsch, Bernhard
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2368
• a: 14.181 ± 0.002 Å
• b: 12.844 ± 0.0009 Å
• c: 11.3534 ± 0.0008 Å
• α: 90°
• β: 105.364 ± 0.008°
• γ: 90°
• Cell volume: 1994 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No