Information card for entry 4029039

Structure parameters

• Formula: C12 H15 F N2 O5
• Calculated formula: C12 H15 F N2 O5
• SMILES: C1=C(C(=O)NC(=O)N1[C@H]1C[C@@]2([C@@H]([C@@H]([C@@H](C2)F)O)O1)O)C
• Title of publication: A 6'-Fluoro-Substituent in Bicyclo-DNA Increases Affinity to Complementary RNA Presumably by CF-HC Pseudohydrogen Bonds.
• Authors of publication: Dugovic, Branislav; Leumann, Christian J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1271
• a: 6.1167 ± 0.0017 Å
• b: 13.975 ± 0.002 Å
• c: 14.558 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1244.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No