Synthesis, crystal structure and biological evaluation of 2,9-bis(2,3-difluorobenzyl)-β-carbolineum bromide as an anticancer agent Mazlin Mohideen Nur Azzalia Kamaruzaman Faizan Naeem Razali Mohd Nizam Mordi Sharif Mahsufi Mansor 10.6084/m9.figshare.11310842.v1 https://tandf.figshare.com/articles/journal_contribution/Synthesis_crystal_structure_and_biological_evaluation_of_2_9-bis_2_3-difluorobenzyl_-_-carbolineum_bromide_as_an_anticancer_agent/11310842 <p>Novel crystal 2,9-bis(2,3-difluorobenzyl)-β-carbolineum bromide, C<sub>25</sub>H<sub>17</sub>BrF<sub>4</sub>N<sub>2</sub> was synthesised through decarboxylation of ethyl β-carboline-3-carboxylate with 2,3-difluorobenzyl bromide in the presence of sodium hydride in DMF, yield (81%). The structure was characterized by <sup>1</sup>H- and <sup>13</sup>C-NMR, FT-IR, MS (ESI-MS) spectrum and elemental analysis. Its crystal structure was determined by X-ray single-crystal diffraction. The crystal is monoclinic, space group C2/c with <i>a</i> = 21.0117(17), <i>b</i> = 15.4135(12), <i>c</i> = 13.0639(11) Å, <i>β</i> = 95.4101(19) (°), <i>V</i> = 4212.1(6) Å<sup>3</sup>, <i>Z</i> = 8, <i>F</i>(000) = 2016, <i>D</i><sub>c</sub> = 1.581 g cm<sup>−3</sup> and <i>µ</i> = 2.00 mm<sup>−1</sup>. A potential anticancer agents (IC<sub>50</sub> = 1.05 ± 0.08 µM).</p> 2019-12-03 17:17:29 2,9-bis(2,3-difluorobenzyl)-β-carbolineum bromide 2,3-difluorobenzyl bromide β-carboline crystal structure X-ray diffraction synthesis