Information card for entry 4108019

Structure parameters

• Formula: C8 H9 F2 N3 O4
• Calculated formula: C8 H9 F2 N3 O4
• SMILES: N1(C(=O)NC(=O)C=N1)[C@H]1[C@H](F)[C@@H](F)[C@H](O1)CO
• Title of publication: Comprehensive Structural Studies of 2',3'-Difluorinated Nucleosides: Comparison of Theory, Solution, and Solid State
• Authors of publication: Joseph J. Barchi; Rajeshri G. Karki; Marc C. Nicklaus; Maqbool A. Siddiqui; Clifford George; Igor A. Mikhailopulo; Victor E. Marquez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9048 - 9057
• a: 9.015 ± 0.001 Å
• b: 5.568 ± 0.001 Å
• c: 10.058 ± 0.001 Å
• α: 90°
• β: 103.214 ± 0.003°
• γ: 90°
• Cell volume: 491.5 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No