High-resolution single-crystal X-ray diffraction dataset for isocytosine

The crystals of the title compound were obtained by heating a solution of isocytosine in distilled water and slow evaporation of the solvent. High-resolution single crystal X-ray measurement was carried out on a Bruker APEX II ULTRA single-crystal diffractometer with a TXS rotating anode (Mo Kα, radiation λ = 0.71073 Å) equipped with a CCD-type area detector, multilayer optics and an Oxford Cryostream low temperature attachment. The temperature of measurements was set to 90 K. The crystal was positioned at 49.937 mm from the detector. A total of 7323 frames were collected in 24 runs using ω and φ scan, rotation width of 0.5° and exposure time in the range of 2 - 45 seconds. The total exposure time was 66.72 hours. The frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. The integration of the data using a monoclinic unit cell yielded a total of 114473 reflections to a maximum θ angle of 52.39° (0.45 Å resolution).