Information card for entry 4021703

Structure parameters

• Chemical name: 6-(2-butylimidazol-1-yl)-2-chloropurine
• Formula: C12 H13 Cl N6
• Calculated formula: C12 H13 Cl N6
• SMILES: c1(Cl)nc(c2c(n1)[nH]cn2)n1c(CCCC)ncc1
• 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: 13.449 ± 0.002 Å
• b: 20.433 ± 0.004 Å
• c: 9.746 ± 0.003 Å
• α: 90°
• β: 107.333 ± 0.002°
• γ: 90°
• Cell volume: 2556.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No