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In the crystal structure of the title compound, C 23 H 19 N 5 O 3 ·0.58C 2 H 6 OS·0.42C 2 H 3 N, prepared by the azo coupling of the 4-nitrophenyldiazonium salt with 3a-( p -tolyl)-2,3,3a,4-tetrahydro-1 H -benzo[ d ]pyrrolo[1,2- a ]imidazol-1-one, the azo molecules are linked by N—H...O hydrogen bonds into chains along the a -axis direction, and by...
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Citations
... 22−25 Additionally, in part of the heterosolvates, solvent molecules are located in channels or other large cavities without specific requirements for the solvate shape and size or even interactions. 26,27 In general, the reason for facile inclusion of water in the crystal structures is well known and is the small size, orientational freedom, and versatile hydrogen bonding capabilities of water molecules, 28 as water can act as a hydrogen bond acceptor and donor. The latter ability explains its incorporation in the solvate hydrates, as most organic solvates only have a hydrogen bond acceptor functionality. ...
... Additionally, in part of the heterosolvates solvent molecules are located in channels or other large cavities without specific requirements for solvate shape and size or even interactions [26][27] . ...
In this study we present a detailed crystallographic analysis of multiple solvates of an antibacterial furazidin. Solvate formation of furazidin was investigated by crystallizing it from pure solvents and solvent-water mixtures. Crystal structure analysis of the obtained solvates and computational calculations were used to identify the main factors leading to the intermolecular interactions present in the solvate crystal structures and resulting in formation of the observed solvates and solvate hydrates. Furazidin forms pure solvates and solvate hydrates with solvents having large hydrogen bond acceptor propensity and with a hydrogen bond donor and acceptor formic acid. In solvate hydrates the incorporation of water allows formation of additional hydrogen bonds and results in more efficient hydrogen bond network in which water is “hooking” the organic solvent molecule, and this slightly reduces the cut-off of solvent hydrogen bond acceptor propensity required for obtaining a solvate. The crystal structures of all pure solvates are formed from molecule layers and in almost all structures solvent is hydrogen bonded to the furazidin, but the packing in each solvate is unique. In contrast, the hydrogen bonding and packing in most solvate hydrates are nearly identical.
... In the third case the solvent molecules are located in channels or other large cavities without specific requirements for solvate shape and size or sometimes even interactions, and in such case different solvents used in the crystallization often in unspecified ratio and usually in non-stoichiometric amount can incorporate in the structure, e.g. [31][32] by forming a mixed solvate. ...
In this study we present a detailed crystallographic analysis of multiple solvates of an antibacterial furazidin. Solvate formation of furazidin was investigated by crystallizing it from pure solvents and solvent-water mixtures. Crystal structure analysis of the obtained solvates and computational calculations were used to rationalize the main factors leading to the intermolecular interactions present in the solvate crystal structures as well as resulting in formation of the observed solvates and solvate hydrates. Furazidin forms pure solvates and solvate hydrates with solvents having large hydrogen bond acceptor propensity as well as with a hydrogen bond donor and acceptor formic acid. In solvate hydrates the incorporation of water allows formation of additional hydrogen bonds and results in more efficient hydrogen bond network in which water is “hooking” the organic solvent molecule, and this slightly reduces the cut-off of solvent hydrogen bond acceptor propensity required for obtaining a solvate. The crystal structures of all pure solvates are formed from molecule layers and in almost all structures solvent is hydrogen bonded to the furazidin, but the packing in each solvate is unique. In contrast, the hydrogen bonding and packing in most solvate hydrates are nearly identical.
The publication presents a number of modifications based on electrophilic reactions of previously synthesized biologically active benzannulated pyrrolo[1,2-a]imidazolones and pyrrolo[2,1-b]quinazolinones, which make it possible to widely change the physicochemical properties of molecules. Quantitative assessments of the lipophilicity of all synthesized compounds were carried out, on the basis of which conclusions were made regarding the advisability of introducing alkyl and trifluoroacetyl groups to increase the bioavailability of compounds by increasing their lipophilicity to 40%.
