目的 制备孕烯醇酮单晶，进行结构表征。方法 采用溶剂挥发法进行单晶培养，采用单晶X射线衍射（SC-XRD）检测晶胞参数和分子结构，采用差示扫描量热（DSC）进行热稳定性表征，使用粉末X射线衍射（PXRD）进行晶型表征，采用CrystalExplorer 17.5软件构建孕烯醇酮的Hirshfeld表面和2D指纹图谱。结果 孕烯醇酮棒状晶体空间群为P2₁，属于单斜晶系，分子式为C₂₁H₃₂O₂，相对分子质量为316.46，理论密度为1.187 g/m³。晶型为孕烯醇酮晶型Ⅰ。H…H、H…O/O…H和C…H/H…C为孕烯醇酮分子之间相互作用力的主要作用方式。结论 确证了孕烯醇酮晶型Ⅰ的单晶结构和晶体参数，为孕烯醇酮的晶型研究提供参考。

Objective To prepare pregnenolone single crystal and characterize its structure. Methods Single crystals were cultivated using solvent evaporation method.Single crystal X-ray diffraction （SC-XRD） was used to detect the unit cell parameters and molecula structure,differential scanning calorimetry （DSC） was used for thermal stability characterization,powder X-ray diffraction (PXRD was used for crystal form characterization,and CrystalExplorer 17.5 software was used to construct the Hirshfeld surface and 2D fingerprint of pregnenolone. Results The space group of pregnenolone rod-shaped crystal was P2₁,belonging to the monoclinic crystal system,with a molecular formula of C₂₁H₃₂O₂,a relative molecular mass of 316.46,and a theoretical density of 1.187 g/m~3The crystal form was pregnenolone crystal form I.H…H,H…O/O…H,and C…H/H…C were the main modes of intermolecula interactions between pregnenolone molecules. Conclusion Single crystal structure and crystal parameters of pregnenolone crysta form I are confirmed,providing reference for the study of pregnenolone crystal form.

R965

河南省科技攻关项目(242102311232)