Information card for entry 7156077

Structure parameters

• Formula: C12 H16 N2 O8 S
• Calculated formula: C12 H16 N2 O8 S
• SMILES: S(=O)(=O)(OC[C@@]12O[C@@H](N3C=CC(=O)NC3=O)[C@](OC2)([C@@H]1O)C)C
• Title of publication: Novel conformationally constrained 2'-C-methylribonucleosides: synthesis and incorporation into oligonucleotides.
• Authors of publication: Vejlegaard, Kim; Wegeberg, Christina; McKee, Vickie; Wengel, Jesper
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 1312 - 1321
• a: 8.791 ± 0.0001 Å
• b: 8.791 ± 0.0001 Å
• c: 38.3254 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2961.85 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No