0000000001301669
AUTHOR
Agris Be̅rziņš
On the Formation of Droperidol Solvates: Characterization of Structure and Properties
A solvate screening and characterization of the obtained solvates was performed to rationalize and understand the solvate formation of active pharamaceutical ingredient droperidol. The solvate screening revealed that droperidol can form 11 different solvates. The analysis of the crystal structures and molecular properties revealed that droperidol solvate formation is mainly driven by the inability of droperidol molecules to pack efficiently. The obtained droperidol solvates were characterized by X-ray diffraction and thermal analysis. It was found that droperidol forms seven nonstoichiometric isostructural solvates, and the crystal structures were determined for five of these solvates. To b…
Comparison and Rationalization of Droperidol Isostructural Solvate Stability: An Experimental and Computational Study
In order to find a tool for comparison of solvate stability and to rationalize their relative stability, droperidol nonstoichiometric isostructural solvates were characterized experimentally and computationally. For the experimental evaluation of stability, three comparison tools were considered: thermal stability characterized by the desolvation rate, desolvation activation energy, and solvent sorption–desorption isotherms. It was found that the desolvation process was limited by diffusion, and the same activation energy values were obtained for all of the characterized solvates, while the solvent content in the sorption isotherm was determined by the steric factors. Therefore, the only cr…
Speciation of Substituted Benzoic Acids in Solution: Evaluation of Spectroscopic and Computational Methods for the Identification of Associates and Their Role in Crystallization
Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
Experimental and theoretical characterization and studies of phase transitions and stability of the solvates obtained in solvate screening of the pharmaceutical compound benperidol were performed to rationalize and understand the solvate formation, stability, and phase transitions occurring during their desolvation. The solvate screening revealed that benperidol can form 11 solvates, including two sets of isostructural solvates. The analysis of the solvate crystal structures and molecular properties indicated that benperidol solvate formation is mainly driven by the complications during packing of benperidol molecules in an energetically efficient way in the absence of solvent molecules, as…
CCDC 1046558: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1523462: Experimental Crystal Structure Determination
Related Article: Toms Rekis, Agris Be̅rziņš, Lia̅na Orola Tamás Holczbauer, Andris Actinš, Andreas Seidel-Morgenstern, Heike Lorenz|2017|Cryst.Growth Des.|17|1411|doi:10.1021/acs.cgd.6b01867
CCDC 1046551: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1046554: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1046552: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1510414: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1440783: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš and Andris Actiņš|2016|Cryst.Growth Des.|16|1643|doi:10.1021/acs.cgd.5b01736
CCDC 1046557: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1453864: Experimental Crystal Structure Determination
Related Article: Toms Rekis, Agris Be̅rziņš, Dia̅na Džabijeva, Ilva Nakurte, Lia̅na Orola, and Andris Actiņš|2017|Cryst.Growth Des.|17|1814|doi:10.1021/acs.cgd.6b01780
CCDC 1510417: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1046553: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1510415: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1510409: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1510410: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1046550: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1453863: Experimental Crystal Structure Determination
Related Article: Toms Rekis, Agris Be̅rziņš, Dia̅na Džabijeva, Ilva Nakurte, Lia̅na Orola, and Andris Actiņš|2017|Cryst.Growth Des.|17|1814|doi:10.1021/acs.cgd.6b01780
CCDC 1046555: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1046556: Experimental Crystal Structure Determination
Related Article: Agris Be̅rziņš , Edgars Skarbulis , and Andris Actiņš|2015|Cryst.Growth Des.|15|2337|doi:10.1021/acs.cgd.5b00138
CCDC 1510411: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1510413: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1523460: Experimental Crystal Structure Determination
Related Article: Toms Rekis, Agris Be̅rziņš, Lia̅na Orola Tamás Holczbauer, Andris Actinš, Andreas Seidel-Morgenstern, Heike Lorenz|2017|Cryst.Growth Des.|17|1411|doi:10.1021/acs.cgd.6b01867
CCDC 1510412: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1510416: Experimental Crystal Structure Determination
Related Article: Artis Kons, Agris Be̅rziņš, Andris Actinš|2017|Cryst.Growth Des.|17|1146|doi:10.1021/acs.cgd.6b01534
CCDC 1523461: Experimental Crystal Structure Determination
Related Article: Toms Rekis, Agris Be̅rziņš, Lia̅na Orola Tamás Holczbauer, Andris Actinš, Andreas Seidel-Morgenstern, Heike Lorenz|2017|Cryst.Growth Des.|17|1411|doi:10.1021/acs.cgd.6b01867