Information card for entry 1518937

Structure parameters

• Formula: C13 H15 N O4 S
• Calculated formula: C13 H15 N O4 S
• SMILES: S1(=O)(=O)C[C@H]2OC(=O)[C@@H]1CN(C2)Cc1ccccc1.S1(=O)(=O)C[C@@H]2OC(=O)[C@H]1CN(C2)Cc1ccccc1
• Title of publication: Design, Synthesis, and Characterization of SO2-Containing Azabicyclo[3.n.1]alkanes: Promising Building Blocks for Drug Discovery.
• Authors of publication: Druzhenko, Tetiana; Denisenko, Olexandr; Kheylik, Yuri; Zozulya, Sergey; Shishkina, Svitlana S.; Tolmachev, Andrei; Mykhailiuk, Pavel K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1922 - 1925
• a: 6.7205 ± 0.0008 Å
• b: 8.781 ± 0.0011 Å
• c: 11.3856 ± 0.0016 Å
• α: 103.22 ± 0.012°
• β: 104.242 ± 0.011°
• γ: 92.033 ± 0.01°
• Cell volume: 630.98 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1355
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No