Information card for entry 4021706

Structure parameters

• Chemical name: 9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-2-chloro-6- (4,5-diphenylimidazol-1-yl)purine
• Formula: C31 H27 Cl N6 O7
• Calculated formula: C31 H27 Cl N6 O7
• SMILES: Clc1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)n1cnc(c1c1ccccc1)c1ccccc1
• 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: 9.702 ± 0.003 Å
• b: 10.67 ± 0.003 Å
• c: 29.835 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3088.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0448
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No