Information card for entry 2008242

Structure parameters

• Chemical name: 5'-(toluenesulfonyl)adenosine
• Formula: C17 H19 N5 O6 S
• Calculated formula: C17 H19 N5 O6 S
• SMILES: n1cnc2c(c1N)ncn2[C@H]1[C@H](O)[C@H](O)[C@H](O1)COS(=O)(=O)c1ccc(cc1)C
• Title of publication: 5'-<i>O</i>-(Toluenesulfonyl)adenosine
• Authors of publication: D. Prahadeeswaran; T. Parthasarathy Seshadri
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 389 - 391
• a: 8.045 ± 0.002 Å
• b: 8.937 ± 0.002 Å
• c: 26.773 ± 0.003 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.02°
• Cell volume: 1924.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.055
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.115
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No