Information card for entry 7159558

Structure parameters

• Formula: C25 H29 N O3
• Calculated formula: C25 H29 N O3
• Title of publication: Diastereoselective synthesis and structure-affinity relationships of <i>σ</i>₁ receptor ligands with spirocyclic scaffold.
• Authors of publication: Winge, Tobias; Schepmann, Dirk; Schmidt, Judith; Daniliuc, Constantin; Würthwein, Ernst-Ulrich; Wünsch, Bernhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 38
• Pages of publication: 7730 - 7752
• a: 27.6191 ± 0.0012 Å
• b: 9.9208 ± 0.0005 Å
• c: 20.1969 ± 0.0008 Å
• α: 90°
• β: 120.649 ± 0.002°
• γ: 90°
• Cell volume: 4761 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No