Information card for entry 4129908

Structure parameters

• Formula: C14 H19 N O4 S
• Calculated formula: C14 H19 N O4 S
• SMILES: O=S(=O)(N1CCC(C(=O)OC)CC1)c1ccc(C)cc1
• Title of publication: Total Synthesis and Characterization of 7-Hypoquinuclidonium Tetrafluoroborate and 7-Hypoquinuclidone BF3 Complex.
• Authors of publication: Liniger, Marc; VanderVelde, David G.; Takase, Michael K.; Shahgholi, Mona; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 969 - 974
• a: 5.9734 ± 0.0004 Å
• b: 31.405 ± 0.002 Å
• c: 8.2426 ± 0.0005 Å
• α: 90°
• β: 104.61 ± 0.003°
• γ: 90°
• Cell volume: 1496.27 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No