Information card for entry 4026429

Structure parameters

• Chemical name: (1'R,2'R,4'S,5'S)-9-(4-hydroxymethyl-3-oxabicyclo[3.2.0]hept-6-en-2-yl) adenine
• Formula: C12 H13 N5 O2
• Calculated formula: C12 H13 N5 O2
• SMILES: c1(ncnc2n(cnc12)[C@@H]1O[C@@H]([C@H]2C=C[C@@H]12)CO)N
• Title of publication: Synthesis of Purine Nucleosides Built on a 3-Oxabicyclo[3.2.0]heptane Scaffold
• Authors of publication: Ramon Flores; Albert Rustullet; Ramon Alibés; Angel Álvarez-Larena; Pedro de March; Marta Figueredo; Josep Font
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5369 - 5383
• a: 4.7721 ± 0.001 Å
• b: 8.0365 ± 0.0016 Å
• c: 31.58 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1211.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No