Information card for entry 4106830

Structure parameters

• Formula: C11 H13 N3 O4 S
• Calculated formula: C11 H13 N3 O4 S
• SMILES: s1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2c1
• Title of publication: Emissive RNA Alphabet
• Authors of publication: Dongwon Shin; Renatus W. Sinkeldam; Yitzhak Tor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14912 - 14915
• a: 4.698 ± 0.0002 Å
• b: 11.4175 ± 0.0004 Å
• c: 22.0983 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1185.34 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No