Information card for entry 1518938

Structure parameters

• Formula: C19 H28 N2 O4 S
• Calculated formula: C19 H28 N2 O4 S
• SMILES: S1(=O)(=O)C[C@H]2CN(C[C@@H](C1)C2NC(=O)OC(C)(C)C)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: 10.0063 ± 0.0009 Å
• b: 10.3287 ± 0.0012 Å
• c: 10.8385 ± 0.0012 Å
• α: 65.843 ± 0.011°
• β: 70.701 ± 0.009°
• γ: 84.706 ± 0.008°
• Cell volume: 963.4 ± 0.2 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: 0.064
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No