Information card for entry 1545180

Structure parameters

• Formula: C10 H15.5 N4 O6.75 S
• Calculated formula: C10 H15.5 N4 O6.75 S
• SMILES: s1nc2c([nH]c(=O)nc2N)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O.O
• Title of publication: Expanding a fluorescent RNA alphabet: synthesis, photophysics and utility of isothiazole-derived purine nucleoside surrogates.
• Authors of publication: Rovira, Alexander R.; Fin, Andrea; Tor, Yitzhak
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2983 - 2993
• a: 8.0883 ± 0.0002 Å
• b: 10.9716 ± 0.0003 Å
• c: 16.0771 ± 0.0004 Å
• α: 72.07 ± 0.001°
• β: 80.273 ± 0.001°
• γ: 86.279 ± 0.002°
• Cell volume: 1337.78 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No