Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations

1993 ◽  
Vol 98 (10) ◽  
pp. 8160-8173 ◽  
Author(s):  
Alenka Luzar ◽  
David Chandler
Keyword(s):  
Hydrogen Bond ◽  
Dimethyl Sulfoxide ◽  
Computer Simulations ◽  
Hydrogen Bond Dynamics

Novel pseudopolymorph of the active metabolite of perindopril

2012 ◽  
Vol 68 (9) ◽  
pp. o341-o343 ◽  
Author(s):  
Joanna Bojarska ◽  
Waldemar Maniukiewicz ◽  
Lesław Sieroń ◽  
Andrzej Fruziński ◽  
Piotr Kopczacki ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dimethyl Sulfoxide ◽  
Active Metabolite ◽  
Alkyl Chain ◽  
Solvent Molecule ◽  
Carboxylate Group ◽  
X Ray Diffraction ◽  
Structural Units ◽  
X Ray ◽  
Zwitterionic Form

The dimethyl sulfoxide hemisolvate of perindoprilat [systematic name: (1S)-2-((S)-{1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}azaniumyl)pentanoate dimethyl sulfoxide hemisolvate], C17H28N2O5·0.5C2H6OS, an active metabolite of perindopril, has been synthesized, structurally characterized by single-crystal X-ray diffraction and compared with its ethanol disolvate analogue [Pascardet al.(1991).J. Med. Chem.34, 663–669]. Both compounds crystallize in the orthorhombicP212121space group in the same zwitterionic form, with a protonated alanine N atom and an anionic carboxylate group at then-alkyl chain. The three structural units present in the unit cell (two zwitterions and the solvent molecule) are held together by a rich system of O—H...O, N—H...O and C—H...O hydrogen-bond contacts.

Quantifying Hydrogen-Bond Populations in Dimethyl Sulfoxide/Water Mixtures

2017 ◽  
Vol 56 (38) ◽  
pp. 11375-11379 ◽  
Author(s):  
Kwang-Im Oh ◽  
Kavya Rajesh ◽  
John F. Stanton ◽  
Carlos R. Baiz
Keyword(s):  
Hydrogen Bond ◽  
Dimethyl Sulfoxide

Hydrogen-bond dynamics of water confined in cyclodextrin nanosponges hydrogel

2014 ◽  
Vol 80 (1-2) ◽  
pp. 69-75 ◽  
Author(s):  
V. Crupi ◽  
A. Fontana ◽  
D. Majolino ◽  
A. Mele ◽  
L. Melone ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Cyclodextrin Nanosponges ◽  
Hydrogen Bond Dynamics
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