Information card for entry 2234576

Structure parameters

• Chemical name: (1-Oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methyl 4-methylbenzenesulfonate
• Formula: C12 H15 O7 P S
• Calculated formula: C12 H15 O7 P S
• SMILES: S(=O)(=O)(OCC12COP(=O)(OC1)OC2)c1ccc(cc1)C
• Title of publication: (1-Oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methyl 4-methylbenzenesulfonate
• Authors of publication: Hou, Xu-Feng; Yan, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1473
• a: 5.8884 ± 0.0017 Å
• b: 19.44 ± 0.005 Å
• c: 12.469 ± 0.004 Å
• α: 90°
• β: 100.614 ± 0.004°
• γ: 90°
• Cell volume: 1402.9 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes