Information card for entry 2206944

Structure parameters

• Chemical name: 9-(2-Acetoxyethoxymethyl)-2-formamido-6-(4-toluenesulfonyl)oxypurine
• Formula: C18 H19 N5 O7 S
• Calculated formula: C18 H19 N5 O7 S
• SMILES: S(=O)(=O)(Oc1nc(nc2n(cnc12)COCCOC(=O)C)NC=O)c1ccc(cc1)C
• Title of publication: 9-(2-Acetoxyethoxymethyl)-2-formamido-6-(<i>p</i>-tolylsulfonyloxy)purine
• Authors of publication: Belyakov, Sergey; Ikaunieks, Martins; Madre, Marina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3452 - o3454
• a: 10.4397 ± 0.0003 Å
• b: 10.8046 ± 0.0003 Å
• c: 17.8259 ± 0.0007 Å
• α: 90°
• β: 92.5932 ± 0.0012°
• γ: 90°
• Cell volume: 2008.65 ± 0.11 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes