Information card for entry 2239064

Structure parameters

• Chemical name: 2,6-Dichloro-9-(2',3',5'-tri-<i>O</i>-acetyl-β-<i>D</i>-ribofuranosyl)-9<i>H</i>-purine
• Formula: C16 H16 Cl2 N4 O7
• Calculated formula: C16 H16 Cl2 N4 O7
• SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(Cl)nc2Cl)COC(=O)C
• Title of publication: 2,6-Dichloro-9-(2',3',5'-tri-<i>O</i>-acetyl-β-<small>D</small>-ribofuranosyl)-9<i>H</i>-purine
• Authors of publication: Novosjolova, Irina; Stepanovs, Dmitrijs; Bizdēna, Ērika; Mishnev, Anatoly; Turks, Māris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o108 - o109
• a: 10.1324 ± 0.0002 Å
• b: 9.6887 ± 0.0003 Å
• c: 10.5399 ± 0.0002 Å
• α: 90°
• β: 106.537 ± 0.002°
• γ: 90°
• Cell volume: 991.9 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes