Information card for entry 7118677

Structure parameters

• Common name: ECI5017
• Chemical name: [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl acetate
• Formula: C13 H18 Cl3 N3 O4 S
• Calculated formula: C13 H18 Cl3 N3 O4 S
• Title of publication: Synthesis of activated 3'-amino-3'-deoxy-2-thio-thymidine, a superior substrate for the nonenzymatic copying of nucleic acid templates.
• Authors of publication: Izgu, Enver Cagri; Oh, Seung Soo; Szostak, Jack W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 18
• Pages of publication: 3684 - 3686
• a: 4.9957 ± 0.0003 Å
• b: 17.7935 ± 0.0009 Å
• c: 20.4746 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1820.01 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No