The structure of the title compound, C15H8N4Cl2F6OS, a phenylpyrazole-based insecticide related to ethiprole, fipronil, and derivatives thereof is presented. The pyrazole ring has four chemically diverse substituents, namely a nitrogen-bound 2,6-dichloro-4-trifluoromethylphenyl and carbon-bound cyano, ethylsulfanyl, and 2,2,2-trifluoroacetamide groups. The pyrazole and phenyl rings are perpendicular, subtending a dihedral angle of 89.80 (5)°. In the crystal, strong N—H...O hydrogen bonds link the molecules into chains that extend parallel to the a-axis.
The crystal structures of three salts, namely N-(4-methoxyphenyl)piperazin-1-ium ethoxybenzoate monohydrate (I), N-(4-methoxyphenyl)piperazin-1-ium methoxybenzoate monohydrate (II) and N-(4-methoxyphenyl)piperazin-1-ium hydroxybenzoate monohydrate (III), have been determined and compared. In each of them, the ionic components and the water molecules are linked by a combination of N—H···O and O—H···O hydrogen bonds to form infinite chains of edge-fused centrosymmetric rings running parallel to the [100] direction. The C—H···O, C—H···π(arene) interactions and O—H···O in (III) are responsible for the further propagation of the aforementioned chains into di-periodic layers or tri-periodic networks. From an energetic point of view, all structures are primarily di-periodic; the very strong ionic interactions determine the periodicity. For comparison purposes, quantum chemical calculations were performed to show the difference between the ionic and neutral components. The energy of the hydrogen-bonded ring motifs was also estimated.
The structure of ebastinium hydrogen fumarate {systematic name: 1-[4-(4-tert-butylphenyl)-4-oxobutyl]-4-(diphenylmethoxy)piperidin-1-ium (E)-3-carboxy-1-hydroxyprop-2-en-1-olate}, C32H40NO2
+·C4H3O4
−, a 1:1 salt formed in the reaction between ebastine and fumaric acid is presented. All examined crystals were found to be twinned by pseudo-merohedry. The structure is extensively disordered, with over half (20 out of 35) its non-hydrogen atoms modelled as lying over two sets of sites. In the crystal, cation–anion pairs are linked by a strong N—H...O hydrogen bond [N...O = 2.697 (11) Å]. These units interact via weaker C—H...O and C—H...π contacts to form layers lying parallel to the bc plane. The hydrogen fumarate anions are linked by a very short O—H...O hydrogen bond [O...O = 2.5402 (17) Å], augmented by weak C—H...O contacts into pairs of R
2
2(6) ring motifs to form chains that extend parallel to the b-axis direction. Comparisons to similar crystal structures are presented.
The title compound, C10H13NO2, crystallizes with two molecules (A and B) in the asymmetric unit. For A, the dihedral angle between the plane of the phenyl ring and the i-propyl substituent is 65.4 (3)° while for
B
this angle is 67.8 (3)°. In the crystal, the molecules are linked by N—H...O and N—H...N hydrogen bonds to generate double chains propagating in the [100] direction.
The structure of 2-chloro-1-(3-hydroxyphenyl)ethanone, C8H7ClO2, an α-haloketone is described. The molecule is planar (r.m.s. deviation = 0.0164 Å) and in the crystal, inversion-symmetric dimers are formed as a result of pairs of strong O—H...O and weak C—H...O hydrogen bonds. A brief comparison is made with structurally related compounds deposited in the CSD. In addition, the synthesis and some spectroscopic details are presented.
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