Information card for entry 7152967

Structure parameters

• Formula: C11 H14 Cl N O3
• Calculated formula: C11 H14 Cl N O3
• SMILES: [C@@H]1(C[C@@H]([C@@H](CO)O1)O)c1c(nc(cc1)C)Cl
• Title of publication: Synthesis of 2,6-disubstituted pyridin-3-yl C-2'-deoxyribonucleosides through chemoselective transformations of bromo-chloropyridine C-nucleosides.
• Authors of publication: Kubelka, Tomáš; Slavětínská, Lenka; Eigner, Václav; Hocek, Michal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 28
• Pages of publication: 4702 - 4718
• a: 5.3111 ± 0.0003 Å
• b: 11.1077 ± 0.0006 Å
• c: 19.5383 ± 0.0013 Å
• α: 90°
• β: 96.676 ± 0.006°
• γ: 90°
• Cell volume: 1144.83 ± 0.12 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0397
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No