Structural investigation and compression of a co-crystal of indomethacin and saccharin

Abstract

Indomethacin : saccharin cocrystal has been studied under high pressure conditions and the amide interactions compared with previous high pressure studies.

Thermal expansion properties of organic crystals: a CSD study

“…For a number of structures, the reliability was checked by inspecting the original publications. Please do not adjust margins Please do not adjust margins Two compounds with extremely large negative volume expansion coefficients (-814.36 MK -1 , UFERED 64 ; -653.79 MK -1 , KARGIW 65 ) were eliminated from this set since the refcodes for each compound contained a mixture of structures measured at ambient and not ambient pressures and different temperatures The non-ambient pressure structures had not been flagged as such in the CSD entries. The crystals of other structures appeared to have different colors at different temperatures.…”

Data‐Driven Materials Innovation and Applications

“…For instance, users will be able to use ML more conveniently in conjunction with APIs for solvate prediction, implementing fragment pocket analysis using structural information, and supporting crystal (co‐crystal) structure prediction. [ 289 ] More detailed insights could be developed as the scale of data increased, having a profound impact across the scientific community with specific consequences for drug discovery and development. [ 287 ] However, the ICSD and CSD have paid licenses (as shown in Table 1), affecting a number of institutions or members who cannot access the data.…”

New insights and innovation from a million crystal structures in the Cambridge Structural Database

“…Many research projects are benefitting from API access: For example, users have been able to more easily use machine learning in tandem with the API for solvate prediction, 38 to help implement fragment pocket analysis using structural informatics, 39 and to aid with crystal structure prediction, 29 for understanding of the impact of compression of cocrystals 40 (of interest in the formation of tablets) and for parametrization of structural refinement programs 41 …”