Information card for entry 4106828

Structure parameters

• Formula: C14 H18 N4 O5 S
• Calculated formula: C14 H18 N4 O5 S
• SMILES: s1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([nH]c(=O)c2c1)/N=C/N(C)C
• 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: 4.9662 ± 0.0003 Å
• b: 17.4493 ± 0.0009 Å
• c: 17.4476 ± 0.0012 Å
• α: 90°
• β: 97.765 ± 0.005°
• γ: 90°
• Cell volume: 1498.09 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No