Information card for entry 4024135

Structure parameters

• Formula: C10 H12 Cl N O3
• Calculated formula: C10 H12 Cl N O3
• SMILES: Clc1ncc(cc1)[C@@H]1O[C@@H]([C@@H](O)C1)CO
• 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: 7.1887 ± 0.0001 Å
• b: 7.5136 ± 0.0001 Å
• c: 9.5782 ± 0.0001 Å
• α: 90°
• β: 96.1275 ± 0.0009°
• γ: 90°
• Cell volume: 514.392 ± 0.011 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.029
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9217
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No