Information card for entry 4026517

Structure parameters

• Chemical name: 1β-[5-(2-Thienyl)pyridin-2-yl]-1-deoxy-D-ribofuranose
• Formula: C14 H15 N O4 S
• Calculated formula: C14 H15 N O4 S
• SMILES: s1c(c2ncc([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)cc2)ccc1
• Title of publication: General and Modular Synthesis of Isomeric 5-Substituted Pyridin-2-yl and 6-Substituted Pyridin-3-yl C-Ribonucleosides Bearing Diverse Alkyl, Aryl, Hetaryl, Amino, Carbamoyl, and Hydroxy Groups
• Authors of publication: Martin Štefko; Lenka Slavětínská; Blanka Klepetářová; Michal Hocek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6619 - 6635
• a: 4.9831 ± 0.0003 Å
• b: 11.6287 ± 0.0008 Å
• c: 11.875 ± 0.0008 Å
• α: 90°
• β: 100.351 ± 0.007°
• γ: 90°
• Cell volume: 676.92 ± 0.08 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0682
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0708
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No