The topological pressure-temperature phase diagram and crystal structures of the dimorphic system spiperone

Robert, Benoit; Perrin, Μ.; Coquerel, Gérard; Céolin, R.; Rietveld, Ivo B.

doi:10.1016/j.pharma.2015.10.005

Cited by 1 publication

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“…9(b) Andersen et al, 1989) N conf = 86, ÁD cal = 0.8%; N-acylhydrazone (unstable form refcode ELOKEX; stable form refcode ELOKAT; Mazur et al, 2016) N conf = 112, ÁD cal = 1.4%. In the case of group II, the following trends for the selected pairs of polymorphs can be highlighted: 4-methyl-2-nitroacetanilide (unstable form refcode MNIAAN01; stable form refcode MNIAAN10; Moore et al, 1983) N conf = 13, ÁD cal = À5.6%; diflunisal (unstable form refcode FAFWIS02; Cross et al, 2003; stable form refcode FAFWIS; Yang Bae Kim & Il Yeong Park, 1996) N conf = 16, ÁD cal = À17.1%; acitretin (unstable form refcode NAZLAC02; stable form refcode NAZLAC01; Malpezzi et al, 2005) N conf = 90, ÁD cal = À0.9%; spiperone (unstable form refcode FBPAZD05; stable form refcode FBPAZD06; Robert et al, 2016 ) N conf = 200, ÁD cal = À2.9%. Similar trends are also envisaged for HB0 and HB2 systems; however, they are not so evident due to the small number of points [Figs.…”

Section: Bivariate Statisticsmentioning

confidence: 99%

Polymorphism of monotropic forms: relationships between thermochemical and structural characteristics

Perlovich

Surov

2020

Acta Crystallogr B Struct Sci Cryst Eng Mater

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In this work, a database containing thermochemical and structural information about 208 monotropic polymorphic forms has been created and analyzed. Most of the identified compounds (77 cases) have been found to have two polymorphs, 14 compounds have three forms and there are only three examples of systems with four polymorphs. The analysis of density distribution within the database has revealed that only 62 out of 114 metastable polymorphs (referred to as group I) obey the 'density rule' proposed by Burger and Ramberger [(1979), Mikrochim. Acta, 72, 259-271], while the remaining 45% of the monotropic systems (group II) violate the rule. A number of physicochemical, structural and molecular descriptors have been used to find and highlight the differences between group I and group II of the polymorphs. Group II is characterized (on average) by higher values of descriptors, which are responsible for conformational flexibility of molecules. An algorithm has been proposed for carrying out bivariate statistical analysis. It implies partitioning the database into structurally related clusters based on Tanimoto similarity coefficients and subsequent analysis of each cluster in terms of the number of hydrogen bonds per molecule.

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