Information card for entry 4026516

Structure parameters

• Chemical name: 1β-[5-(Dimethylcarbamoyl)pyridin-2-yl]-1-deoxy-D-ribofuranose
• Formula: C13 H18 N2 O5
• Calculated formula: C13 H18 N2 O5
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](CO)O1)O)O)c1ncc(cc1)C(=O)N(C)C
• 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: 6.8778 ± 0.0003 Å
• b: 10.4003 ± 0.0005 Å
• c: 9.7635 ± 0.0004 Å
• α: 90°
• β: 105.007 ± 0.005°
• γ: 90°
• Cell volume: 674.58 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9325
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No