A very short O-H⋯O hydrogen bond in the structure of clozapinium hydrogen bis-(3,5-di-nitro-benzoate).

In the title salt {systematic name: 4-[6-chloro-2,9-di-aza-tri-cyclo-[9.4.0.

Conversion of di-aryl-chalcones into 4,5-di-hydro-pyrazole-1-carbo-thio-amides: mol-ecular and supra-molecular structures of two precursors and three products.

Chalcones of type 4-CHC(O)CH=CHCH(OCHCCH)-4, where = Cl, Br or MeO, have been converted to the corresponding 4,5-di-hydro-pyrazole-1-carbo-thio-amides using a cyclo-condensation reaction with thio-semicarbazide. The chalcones 1-(4-chloro-phen-yl)-3-[4-(prop-2-yn-yloxy)phen-yl]prop-2-en-1-one, CHClO, (I), and 1-(4-bromo-phen-yl)-3-[4-(prop-2-yn-yloxy)phen-yl]prop-2-en-1-one, CHBrO, (II), are isomorphous, and their mol-ecules are linked into sheets by two independent C-H⋯π(arene) inter-actions, both involving the same aryl ring with one C-H donor approaching each face. In each of the products ()-3-(4-chloro-phen-yl)-5-[4-(prop-2-yn-yloxy)phen-yl]-4,5-di-hydro-pyrazole-1-carbo-thio-amide, CHClNOS, (IV), ()-3-(4-bromo-phen-yl)-5-[4-(prop-2-yn-yloxy)phen-yl]-4,5-di-hydro-pyrazole-1-carbo-thio-amide, CHBrNOS, (V), and ()-3-(4-meth-oxy-phen-yl)-5-[4-(prop-2-yn-yloxy)phen-yl]-4,5-di-hydro-pyrazole-1-carbo-thio-amide, CHNOS, (VI), the reduced pyrazole ring adopts an envelope conformation with the C atom bearing the 4-prop-2-yn-yloxy)phenyl substituent, which occupies the axial site, displaced from the plane of the four ring atoms.

Two isostructural 3-(5-ar-yloxy-3-methyl-1-phenyl-1-pyrazol-4-yl)-1-(thio-phen-2-yl)prop-2-en-1-ones: disorder and supra-molecular assembly.

Two new chalcones containing both pyrazole and thio-phene substituents have been prepared and structurally characterized. 3-(3-Methyl-5-phen-oxy-1-phenyl-1-pyrazol-4-yl)-1-(thio-phen-2-yl)prop-2-en-1-one, CHNOS (I), and 3-[3-methyl-5-(2-methyl-phen-oxy)-1-phenyl-1-pyrazol-4-yl]-1-(thio-phen-2-yl)prop-2-en-1-one, CHNOS (II), are isomorphous as well as isostructural, and in each the thio-phene substituent is disordered over two sets of atomic sites having occupancies 0.844 (3) and 0.

Co-crystallization of 3,5-di-nitro-benzoic acid with two anti-psychotic agents: a simple 1:1 salt with trihexyphenidyl and a 1:2 acid salt containing a very short O-H⋯O hydrogen bond with chlorprothixene.

Co-crystallization of racemic 1-cyclo-hexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol (trihexyphenid-yl) with 3,5-di-nitro-benzoic acid gives a simple 1:1 salt, namely 1-(3-cyclo-hexyl-3-hy-droxy-3-phenyl-prop-yl)piperidin-1-ium 3,5-di-nitro-benzoate, CHNO·CHNO , (I), whereas a similar co-crystallization using ()-3-(2-chloro-9-thioxanthen-9-yl)-,-di-methyl-propan-1-amine (chlorprothixene) gives a 1:2 acid salt, namely ()-3-(2-chloro-9-thioxanthen-9-yl)-,-di-methyl-propan-1-aminium hydrogen bis-(3,5-di-nitro-benzoate), CHClNS·[H(CHNO)], (II), the anion of which contains a very short O-H⋯O hydrogen bond, with dimensions O-H = 1.04 (3) Å, H⋯O = 1.41 (3) Å, O⋯O = 2.

Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).

The syntheses and structures of five mol-ecular salts of protonated 4,4,7,7-tetra-methyl-3a,5,6,7a-tetra-hydro-benzo-thia-zol-2-yl-amine (CHNS) with different deprotonated carb-oxy-lic acids (4-methyl-benzoic acid, 4-bromo-benzoic acid, 3,5-di-nitro-benzoic acid, fumaric acid and succinic acid) are reported, namely 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium 4-methyl-benzoate, CHNS·CHO , (I), 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium 4-bromo-benzoate, CHNS·CHBrO , (II), 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium 3,5-di-nitro-benzoate, CHNS·CHNO , (III), bis-(2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium) fumarate, 2CHNS·CHO ,(IV), and the 1:1 co-crystal of bis-(2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium) succinate and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium hydrogen succin-ate 4,4,7,7-tetra-methyl-3a,5,6,7a-tetra-hydro-benzo-thia-zol-2-yl-amine, 1.5CHNS·0.5CHO ·0.

Crystal structure of ebastinium 3,5-di-nitro-benzoate.

Ebastine, 4-(benzhydr-yloxy)-1-[4-(4--butyl-phen-yl)-4-oxobut-yl]piperidine, reacts with 3,5-di-nitro-benzoic acid in methanol solution to give the title 1:1 salt, ebastinium 3,5-di-nitro-benzoate, CHNO·CHNO. In the cation, the disubstituted aryl ring exhibits orientational disorder over two sets of atomic sites having occupancies 0.706 (4) and 0.

Crystal structures of ,-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yloxy)acet-oxy)ethyl-amine and ,-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yl--oxy)acet-oxy)ethyl-ammonium 2,4,6-tri-nitro-phenolate.

The ,di-methyl-ethylamminium unit in ,-dimethyl-[2-(2,2-diphen-yl)-2-prop-2-ynyloxyacet-oxy]ethyl-amine, CHNO (I), is disordered over two sets of atomic sites having occupancies of 0.880 (3) and 0. 120 (3), but there are no direction-specific inter-actions between the mol-ecules of (I).