biostudies-literatureUnknown14(41)Jiao JX-ray crystallography is the most reliable method for structure elucidation and absolute configuration determination of organic molecules based on their single-crystal forms. However, many analytes are hard to crystallize because of their low melting points (an oily state at room temperature) or conformational flexibility. Here, we report the crystallization of a macrocycle, CTX[P(O)Ph] (host), which is a cyclotrixylohydroquinoylene (CTX) derivative, with 26 oily organic molecules (guests), which is applied for the structural determination of the guest with X-ray crystallography. With the aid of the host, CTX[P(O)Ph], the guest molecules were well-ordered with full occupancy in crystal structures. In most cases, at least one guest structure without any disorder could be observed; solvent mChemical science11402-11409https://www.ebi.ac.uk/biostudies/studies/S-EPMC10599484biostudies-literatureHost-guest system of a phosphorylated macrocycle assisting structure determination of oily molecules in single-crystal form.PMC10599484Li HJiang JXie WLin CJiao JZhao YWang LfalseHost-guest system of a phosphorylated macrocycle assisting structure determination of oily molecules in single-crystal form.X-ray crystallography is the most reliable method for structure elucidation and absolute configuration determination of organic molecules based on their single-crystal forms. However, many analytes are hard to crystallize because of their low melting points (an oily state at room temperature) or conformational flexibility. Here, we report the crystallization of a macrocycle, CTX[P(O)Ph] (host), which is a cyclotrixylohydroquinoylene (CTX) derivative, with 26 oily organic molecules (guests), which is applied for the structural determination of the guest with X-ray crystallography. With the aid of the host, CTX[P(O)Ph], the guest molecules were well-ordered with full occupancy in crystal structures. In most cases, at least one guest structure without any disorder could be observed; solvent m2023-01-01T00:00:00Z2023 Oct2025-04-04T14:35:50.193Z2025-02-19T03:05:07.815ZS-EPMC105994843788608210.1039/d3sc02995f