Information card for entry 4038594

Structure parameters

• Formula: C14 H18 N2 O3 S
• Calculated formula: C14 H18 N2 O3 S
• SMILES: S(=O)([C@H]1N2C(=O)N(OCc3ccccc3)[C@@H](C2)CC1)C
• Title of publication: Synthesis of 2-Thio-Substituted 1,6-Diazabicyclo[3.2.1]octane Derivatives, Potent β-Lactamase Inhibitors.
• Authors of publication: Fujiu, Motohiro; Yokoo, Katsuki; Aoki, Toshiaki; Shibuya, Satoru; Sato, Jun; Komano, Kazuo; Kusano, Hiroki; Sato, Soichiro; Ogawa, Masayoshi; Yamawaki, Kenji
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 20.2904 ± 0.001 Å
• b: 6.2175 ± 0.0003 Å
• c: 11.6198 ± 0.0005 Å
• α: 90°
• β: 101.089 ± 0.004°
• γ: 90°
• Cell volume: 1438.53 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No