Information card for entry 4021705

Structure parameters

• Chemical name: 9-(5-O-acetyl-β-D-ribofuranosyl)-6-(imidazol-1-yl)purine
• Formula: C15 H16 N6 O5
• Calculated formula: C15 H16 N6 O5
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)n1cncc1
• Title of publication: Structure and Synthesis of 6-(Substituted-imidazol-1-yl)purines: Versatile Substrates for Regiospecific Alkylation and Glycosylation at N9
• Authors of publication: Minghong Zhong; Ireneusz Nowak; John F. Cannon; Morris J. Robins
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4216 - 4221
• a: 8.6769 ± 0.0008 Å
• b: 14.8384 ± 0.0014 Å
• c: 25.297 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3257 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No