Information card for entry 1511977

Structure parameters

• Formula: C21 H25 F N O2.5
• Calculated formula: C21 H25 F N O2.5
• SMILES: FCCOc1ccc(cc1)CN1CCC2(CC1)OCc1c2cccc1.O
• Title of publication: Synthesis and evaluation of novel (18)F-labeled spirocyclic piperidine derivatives as σ1 receptor ligands for positron emission tomography imaging.
• Authors of publication: Li, Yan; Wang, Xia; Zhang, Jinming; Deuther-Conrad, Winnie; Xie, Fang; Zhang, Xiaojun; Liu, Jian; Qiao, Jinping; Cui, Mengchao; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 3478 - 3491
• a: 21.457 ± 0.01 Å
• b: 5.787 ± 0.003 Å
• c: 29.727 ± 0.015 Å
• α: 90°
• β: 98.372 ± 0.015°
• γ: 90°
• Cell volume: 3652 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No