Information card for entry 4021707

Structure parameters

• Chemical name: 9-(5-O-tert-butyldimethylsilyl-2,3-dideoxy-3-iodo- β-D-threo-pentofuranosyl)-6-(2,5-dimethylpyrrol-1-yl)purine
• Formula: C22 H32 I N5 O2 Si
• Calculated formula: C22 H32 I N5 O2 Si
• SMILES: c1(ccc(C)n1c1c2c(ncn1)n(cn2)[C@H]1C[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)O1)I)C
• 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: 9.9025 ± 0.0017 Å
• b: 13.057 ± 0.0015 Å
• c: 19.969 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2582 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0942
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No