Information card for entry 4024136

Structure parameters

• Formula: C12 H18 N2 O3
• Calculated formula: C12 H18 N2 O3
• SMILES: O1[C@@H](c2cnc(N(C)C)cc2)C[C@H](O)[C@H]1CO
• Title of publication: Modular and Practical Synthesis of 6-Substituted Pyridin-3-yl C-Nucleosides
• Authors of publication: Nicolas Joubert; Radek Pohl; Blanka Klepetářová; Michal Hocek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6797 - 6805
• a: 5.6723 ± 0.0001 Å
• b: 10.6767 ± 0.0001 Å
• c: 19.435 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.01 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0401
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No