Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules

Agris Berziņš; Dace Zvaniņa; Aija Trimdale

doi:10.1021/acs.cgd.7b01457

Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules

Agris Berziņš^*
, Dace Zvaniņa
, Aija Trimdale

^*Corresponding author for this work

Department of Chemistry

University of Latvia

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

Abstract

In structural study of seven bile acids it was identified that their propensity for solvate formation is directly related to the packing efficiency of the unsolvated phases: low packing index, voids, and unsatisfied hydrogen bonding lead to extensive solvate formation, whereas efficient packing leads to the opposite. This was determined to be caused by the presence of OH group attached to carbon C12. Solvate formation was determined to provide a noticeable improvement in the packing efficiency for compounds having ansolvates with inefficient packing.

Original language	English
Pages (from-to)	2040-2045
Number of pages	6
Journal	Crystal Growth and Design
Volume	18
Issue number	4
DOIs	https://doi.org/10.1021/acs.cgd.7b01457
Publication status	Published - 4 Apr 2018

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abstract = "In structural study of seven bile acids it was identified that their propensity for solvate formation is directly related to the packing efficiency of the unsolvated phases: low packing index, voids, and unsatisfied hydrogen bonding lead to extensive solvate formation, whereas efficient packing leads to the opposite. This was determined to be caused by the presence of OH group attached to carbon C12. Solvate formation was determined to provide a noticeable improvement in the packing efficiency for compounds having ansolvates with inefficient packing.",

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AB - In structural study of seven bile acids it was identified that their propensity for solvate formation is directly related to the packing efficiency of the unsolvated phases: low packing index, voids, and unsatisfied hydrogen bonding lead to extensive solvate formation, whereas efficient packing leads to the opposite. This was determined to be caused by the presence of OH group attached to carbon C12. Solvate formation was determined to provide a noticeable improvement in the packing efficiency for compounds having ansolvates with inefficient packing.

UR - https://www.scopus.com/pages/publications/85044963765

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Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules

Abstract

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