Information card for entry 4022893

Structure parameters

• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: O=C(NC1(CCC(=C)CC1)C(=O)OC)c1ccccc1
• Title of publication: Synthesis of Azabicyclo[2.2.n]alkane Systems as Analogues of 3-[1-Methyl-2-(S)-pyrrolidinyl-methoxy]pyridine (A-84543)
• Authors of publication: J. Carreras; A. Avenoza; J. H. Busto; J. M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3112 - 3115
• a: 16.622 ± 0.0002 Å
• b: 9.368 ± 0.0001 Å
• c: 20.258 ± 0.0003 Å
• α: 90°
• β: 114.806 ± 0.0009°
• γ: 90°
• Cell volume: 2863.42 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No