Information card for entry 7154642

Structure parameters

• Common name: thymidine-LNA-3'-O-(2-thio-4,4-pentamethylene-1,3,2-oxathiaphospholane)
• Chemical name: thymin-1-yl-2'-O,4'-C-methylene-β-D-ribofuranosyl-3'-O-(2-thio-4,4-pentamethylene-1,3,2-oxathiaphospholane)
• Formula: C18 H25 N2 O7 P S2
• Calculated formula: C18 H25 N2 O7 P S2
• SMILES: N1(C(=O)NC(=O)C(=C1)C)[C@@H]1O[C@@]2([C@H]([C@H]1OC2)O[P@@]1(SC2(CO1)CCCCC2)=S)CO
• Title of publication: Thermal stability and conformation of antiparallel duplexes formed by P-stereodefined phosphorothioate DNA/LNA chimeric oligomers with DNA and RNA matrices.
• Authors of publication: Jastrzębska, Katarzyna; Maciaszek, Anna; Dolot, Rafał; Bujacz, Grzegorz; Guga, Piotr
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 10032 - 10040
• a: 6.3711 ± 0.0001 Å
• b: 12.1422 ± 0.0003 Å
• c: 27.2294 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.44 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 6
• 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: 0.036
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No