Information card for entry 1545178

Structure parameters

• Formula: C10 H11 N3 O6 S
• Calculated formula: C10 H11 N3 O6 S
• SMILES: s1nc2C(=O)NC(=O)Nc2c1[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
• 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: 6.8159 ± 0.0003 Å
• b: 9.972 ± 0.0005 Å
• c: 17.7839 ± 0.0008 Å
• α: 90°
• β: 98.748 ± 0.002°
• γ: 90°
• Cell volume: 1194.68 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0312
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No