Information card for entry 7245679

Structure parameters

• Formula: C12 H16 N2 O6
• Calculated formula: C12 H16 N2 O6
• SMILES: N1([C@@H]2O[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)CO)C(=O)NC(=O)C=C1
• Title of publication: Characteristic 1H NMR spectra of β-d-ribofuranosides and ribonucleosides: factors driving furanose ring conformations
• Authors of publication: Walczak, Dominik; Sikorski, Artur; Grzywacz, Daria; Nowacki, Andrzej; Liberek, Beata
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 29223 - 29239
• a: 5.2226 ± 0.0003 Å
• b: 12.772 ± 0.0007 Å
• c: 19.8559 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1324.45 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No