Information card for entry 1505841

Structure parameters

• Chemical name: (1R,2R,4S,5S)-9-(4-hydroxymethyl-3-oxabicyclo[3.2.0]hept-2-yl)adenine
• Formula: C12 H15 N5 O2
• Calculated formula: C12 H15 N5 O2
• SMILES: c1(ncnc2n(cnc12)[C@@H]1O[C@@H]([C@H]2CC[C@@H]12)CO)N
• Title of publication: Synthesis and conformational analysis of new cyclobutane-fused nucleosides.
• Authors of publication: Alibés, Ramon; Alvárez-Larena, Angel; de March, Pedro; Figueredo, Marta; Font, Josep; Parella, Teodor; Rustullet, Albert
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 491 - 494
• a: 7.873 ± 0.002 Å
• b: 8.231 ± 0.002 Å
• c: 18.935 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1227 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No