Information card for entry 4024771

Structure parameters

• Formula: C24 H26 Cl3 N O3
• Calculated formula: C24 H26 Cl3 N O3
• SMILES: N1([C@H](CC(=O)C[C@@H]1CCc1ccccc1)CCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl.N1([C@@H](CC(=O)C[C@H]1CCc1ccccc1)CCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
• Title of publication: Stereocontrolled Synthesis and Pharmacological Evaluation of cis-2,6-Diphenethyl-1-azabicyclo[2.2.2]octanes as Lobelane Analogues
• Authors of publication: Guangrong Zheng; Linda P. Dwoskin; Agripina G. Deaciuc; Peter A. Crooks
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6072 - 6076
• a: 9.9736 ± 0.0001 Å
• b: 11.1618 ± 0.0002 Å
• c: 11.5289 ± 0.0002 Å
• α: 82.045 ± 0.0007°
• β: 88.7559 ± 0.0007°
• γ: 66.1562 ± 0.0007°
• Cell volume: 1161.77 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0513
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No