The crystal structure of encorafenib, C22H27ClFN7O4S, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Encorafenib crystallizes in space group P21 (#4) with a = 16.17355(25), b = 9.52334(11), c = 17.12368(19) Å, β = 89.9928(22)°, V = 2637.50(4) Å3, and Z = 4. The crystal structure consists of alternating layers of stacked halogenated phenyl rings and the other parts of the molecules perpendicular to the a-axis. One molecule participates in two strong N–H⋯N hydrogen bonds (one intra- and the other intermolecular), which are not present for the other molecule. The intermolecular hydrogen bonds link molecule 2 into a spiral chain along the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

encorafenib 的晶体结构 C 22 H 27 ClFN 7 O 4 S 已使用同步加速器 X 射线粉末衍射数据求解和细化，并使用密度泛函理论技术进行优化。恩科拉非尼在空间群P 2 1 (#4) 中结晶， a = 16.17355(25), b = 9.52334(11), c = 17.12368(19) Å, β = 89.9928(22)°, V = 2637.50(4) Å 3，Z = 4。晶体结构由堆叠的卤代苯环和分子的其他部分垂直于a的交替层组成-轴。一个分子参与两个强的 N–H⋯N 氢键（一个在分子内，另一个在分子间），而另一个分子则不存在这些氢键。分子间氢键将分子2沿b轴连接成螺旋链。粉末图案已提交给 ICDD 以包含在粉末衍射文件™ (PDF®) 中。