Information card for entry 4022894

Structure parameters

• Formula: C8 H13 N O3 S
• Calculated formula: C8 H13 N O3 S
• SMILES: S1(=O)(=O)OCC23N1CC(CC3)CC2
• 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: 6.22 ± 0.0002 Å
• b: 9.038 ± 0.0004 Å
• c: 8.042 ± 0.0003 Å
• α: 90°
• β: 93.32 ± 0.0018°
• γ: 90°
• Cell volume: 451.33 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No