Information card for entry 4035103

Structure parameters

• Formula: C11 H16 N2 O7
• Calculated formula: C11 H16 N2 O7
• SMILES: O1[C@@H](N2C=CC(=O)NC2=O)[C@H](OC)[C@H](O)[C@@]1(OC)CO
• Title of publication: Adjusting the Structure of 2'-Modified Nucleosides and Oligonucleotides via C4'-α-F or C4'-α-OMe Substitution: Synthesis and Conformational Analysis.
• Authors of publication: Malek-Adamian, Elise; Patrascu, Mihai Burai; Jana, Sunit Kumar; Martínez-Montero, Saúl; Moitessier, Nicolas; Damha, Masad J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9839 - 9849
• a: 6.6418 ± 0.0002 Å
• b: 9.5458 ± 0.0002 Å
• c: 21.8207 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383.46 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0319
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No