Information card for entry 4036300

Structure parameters

• Formula: C12 H18 N O6 P S
• Calculated formula: C12 H18 N O6 P S
• SMILES: P(=O)(OC)(OC)[C@H]1OS(=O)(=O)N[C@H]1CCc1ccccc1
• 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: 9.5293 ± 0.0004 Å
• b: 15.7276 ± 0.0006 Å
• c: 10.3868 ± 0.0004 Å
• α: 90°
• β: 100.495 ± 0.002°
• γ: 90°
• Cell volume: 1530.66 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No