Information card for entry 7112731

Structure parameters

• Formula: C12 H18 N2 O4
• Calculated formula: C12 H18 N2 O4
• SMILES: CO[C@@H]1[C@@H]([C@@H](CO)O[C@H]1c1cc(c(nc1)N)C)O
• Title of publication: 2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment
• Authors of publication: Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom
• Journal of publication: MedChemComm
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 550
• a: 25.4843 ± 0.0004 Å
• b: 25.4843 ± 0.0004 Å
• c: 4.9785 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2800.11 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No