The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P21/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) Å3, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel to the bc-plane. There is only one classical hydrogen bond in the structure, between the amide nitrogen atom and the N atom of the pyridine ring. Pairs of these hydrogen bonds link the molecules into dimers, with a graph set R2,2(14) > a > a. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

vismodegib 的晶体结构已使用同步加速器 X 射线粉末衍射数据解析和细化，并使用密度泛函理论技术进行了优化。Vismodegib 在空间群P2 1 / a (#14) 中结晶， a = 16.92070(20)，b = 10.20235(4)，c = 12.16161(10) Å，β = 108.6802(3)°，V = 1988.873(9) Å 3和Z = 4。晶体结构由平行于bc的分子波纹层组成-飞机。结构中只有一个经典氢键，位于酰胺氮原子和吡啶环的 N 原子之间。这些氢键对将分子连接成二聚体，图形集R2,2(14) > a > a。粉末图案已提交给 ICDD 以包含在 Powder Diffraction File™ (PDF®) 中。