Information card for entry 4036298

Structure parameters

• Formula: C12 H16 N O8 P S
• Calculated formula: C12 H16 N O8 P S
• SMILES: S1(=O)(=O)O[C@H](P(=O)(OC)OC)[C@@H](N1)c1ccc(C(=O)OC)cc1
• Title of publication: Stereoselective Synthesis of 4-Substituted Cyclic Sulfamidate-5-Phosphonates by Using Rh-Catalyzed, Asymmetric Transfer Hydrogenation with Accompanying Dynamic Kinetic Resolution.
• Authors of publication: Seo, Yeon Ji; Kim, Jin-ah; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8887 - 8902
• a: 12.5348 ± 0.0004 Å
• b: 14.0822 ± 0.0005 Å
• c: 18.0788 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3191.23 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No