Information card for entry 4025172

Structure parameters

• Formula: C12 H18 N2 O4
• Calculated formula: C12 H18 N2 O4
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](CO)O1)O)O)c1nc(ccc1)N(C)C
• Title of publication: A General and Efficient Synthesis of Pyridin-2-yl C-Ribonucleosides Bearing Diverse Alkyl, Aryl, Amino, and Carbamoyl Groups in Position 6
• Authors of publication: Martin Štefko; Lenka Slavětínská; Blanka Klepetářová; Michal Hocek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 442 - 449
• a: 6.8208 ± 0.0003 Å
• b: 9.0452 ± 0.0004 Å
• c: 19.7411 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217.94 ± 0.09 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: 0.0419
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0933
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No