Information card for entry 4026430

Structure parameters

• Chemical name: (1'S,2'S,4'S,5'R)-9-(1'-fluoro-4'-hydroxymethyl-3'-oxabicyclo[3.2.0] hept-2-yl)-9H-hypoxanthine
• Formula: C12 H13 F N4 O3
• Calculated formula: C12 H13 F N4 O3
• SMILES: O1[C@@H]([C@@H]2[C@@](F)(CC2)[C@H]1n1c2nc[nH]c(=O)c2nc1)CO
• 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: 10.2887 ± 0.0006 Å
• b: 10.5055 ± 0.0006 Å
• c: 11.3704 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1229 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No