Information card for entry 1545179

Structure parameters

• Formula: C8 H8 Br N5 O S
• Calculated formula: C8 H8 Br N5 O S
• SMILES: Brc1snc2c1nc([nH]c2=O)/N=C/N(C)C
• 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: 15.3538 ± 0.0006 Å
• b: 4.3958 ± 0.0002 Å
• c: 17.1443 ± 0.0006 Å
• α: 90°
• β: 112.351 ± 0.001°
• γ: 90°
• Cell volume: 1070.18 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No