Information card for entry 4023385

Structure parameters

• Formula: C26 H42 Cl4 N4 O
• Calculated formula: C26 H42 Cl4 N4 O
• SMILES: [Cl-].[Cl-].c1(c[nH+]ccc1)[C@H]1[NH+]2CCC(CC2)CC1.O
• Title of publication: Synthesis of 2-(Pyridin-3-yl)-1-azabicyclo[3.2.2]nonane, 2-(Pyridin-3-yl)-1-azabicyclo[2.2.2]octane, and 2-(Pyridin-3-yl)-1-azabicyclo[3.2.1]octane, a Class of Potent Nicotinic Acetylcholine Receptor‒Ligands
• Authors of publication: Balwinder S. Bhatti; Jon-Paul Strachan; Scott R. Breining; Craig H. Miller; Persida Tahiri; Peter A. Crooks; Niranjan Deo; Cynthia S. Day; William S. Caldwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3497 - 3507
• a: 6.7509 ± 0.0009 Å
• b: 9.4347 ± 0.0016 Å
• c: 11.7308 ± 0.0016 Å
• α: 101.897 ± 0.012°
• β: 92.696 ± 0.014°
• γ: 98.098 ± 0.01°
• Cell volume: 721.59 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No