The title molecule has a twisted conformation and is connected with its neighbours by C—H⋯O and C—H⋯N hydrogen bonds, π–π and Br–π interactions.
The title compound, C17H13BrN4O5, was synthesized by a Cu2Br2-catalysed Meldal–Sharpless reaction between 4-nitrophenoxyacetic acid propargyl ether and para-bromophenylazide, and characterized by X-ray structure determination and 1H NMR spectroscopy. The molecules, with a near-perpendicular orientation of the bromophenyl-triazole and nitrophenoxyacetate fragments, are connected into a three-dimensional network by intermolecular C—H⋯O and C—H⋯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π–π and Br–π interactions.
The crystal structures of two 1H-indole derivatives are described and the intermolecular contacts in the crystals are assessed and analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.
Two new [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine derivatives, namely, N-(3-methoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}acetamide, C24H22N2O4S, (I), and N-(2,5-dimethoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide, C29H26N2O6S2, (II), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C—H⋯O bonding [C⋯O = 3.312 (4)–3.788 (8) Å], with the structure of II exhibiting a larger number, but weaker bonds of this type. Slipped π–π interactions of antiparallel indole systems are specific for I, whereas the structure of II delivers two kinds of C—H⋯π interactions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although II manifests a larger fraction of the O⋯H/H⋯O contacts (25.8 versus 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations.
The asymmetric unit of the title compound consists of two independent ion pairs of 4-(dimethylamino)pyridin-1-ium quinolin-8-ol-5-sulfonate (HDMAP+·HqSA−) and neutral N,N-dimethylpyridin-4-amine (DMAP), forming a 1:1:1 cation:anion:neutral molecule co-crystal. The compound has a layered structure, including cation layers of HDMAP+ with DMAP and anion layers of HqSA− in the crystal. The cation and anion layers are linked by intermolecular C—H⋯O hydrogen bonds and C—H⋯π interactions.
The asymmetric unit of the title compound is composed of two independent ion pairs of 4-(dimethylamino)pyridin-1-ium 8-hydroxyquinoline-5-sulfonate (HDMAP+·HqSA−, C7H11N2+·C9H6NO4S−) and neutral N,N-dimethylpyridin-4-amine molecules (DMAP, C7H10N2), co-crystallized as a 1:1:1 HDMAP+:HqSA−:DMAP adduct in the monoclinic system, space group Pc. The compound has a layered structure, including cation layers of HDMAP+ with DMAP and anion layers of HqSA− in the crystal. In the cation layer, there are intermolecular N—H⋯N hydrogen bonds between the protonated HDMAP+ molecule and the neutral DMAP molecule. In the anion layer, each HqSA− is surrounded by other six HqSA−, where the planar network structure is formed by intermolecular O—H⋯O and C—H⋯O hydrogen bonds. The cation and anion layers are linked by intermolecular C—H⋯O hydrogen bonds and C—H⋯π interactions.
The title compound, {[Cd(3-apz2)]I2}n consists of a Cd2+ cation, iodine anions balancing the charge and bridging 3-aminopyrazole (3-apz) molecules. The Cd2+ cations are coordinated by two iodine anions and two apz ligands, generating trans-CdN4I2 octahedra, and are linked into chains by pairs of the bridging ligand. In the crystal structure, the apz ligands and iodide anions of neighboring chains are linked through interchain hydrogen bonding into a two-dimensional supramolecular network.
The reaction of cadmium iodide with 3-aminopyrazole (3-apz) in ethanolic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[diiodidocadmium(II)]-bis(μ-3-amino-1H-pyrazole)-κ2N2:N3;κ2N3:N2], [CdI2(C3H5N3)2]n or [CdI2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, an iodide anion and a 3-apz molecule. The Cd2+ cations are coordinated by two iodide anions and two 3-apz ligands, generating trans-CdN4I2 octahedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand molecules and iodide anions of neighboring chains are linked through interchain hydrogen bonds into a di-periodic network. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative quantitative contributions of the weak intermolecular contacts.
The [RuBr6]2− anionic complex has an octahedral structure. The Ru—Br distances fall in the range 2.4779 (4)–2.4890 (4) Å. The S—S and C—S distances are 2.0282 (12) and 1.783 (2) Å, respectively. The H2O molecules, Br− ions, and NH2 groups of the cation are linked by hydrogen bonds.
The title compound, bis[dithiobis(formamidinium)] hexabromidoruthenium dibromide trihydrate, [(NH2)2CSSC(NH2)2]2[RuBr6]Br2·3H2O, crystallizes in the orthorhombic system, space group Cmcm, Z = 4. The [RuBr6]2− anionic complex has an octahedral structure. The Ru—Br distances fall in the range 2.4779 (4)–2.4890 (4) Å. The S—S and C—S distances are 2.0282 (12) and 1.783 (2) Å, respectively. The H2O molecules, Br− ions, and NH2 groups of the cation are linked by hydrogen bonds. The conformation of the cation is consolidated by intramolecular O—H⋯Br, O—H⋯O, N—H⋯Br and N—H⋯O hydrogen bonds. The [(NH2)2CSSC(NH2)2]2+ cations form a hydrogen-bonded system involving the Br − ions and the water molecules. Two Br − anions form four hydrogen bonds, each with the NH2 groups of two cations, thus linking the cations into a ring. The rings are connected by water molecules, forming N—H⋯O—H⋯Br hydrogen bonds.
In the title compound, molecules are connected by Hg⋯O interactions. The 1:1 complexes pack in zigzag chains where they stack via two alternating stacking patterns, TPPM(cyclic trimeric perfluoro-o-phenylenemercury)–TPPM, and FLA(flavone)–FLA. The shortened F⋯F, CH⋯F and CH⋯π contacts consolidate the crystal structure.
The title compound, systematic name tris(μ2-perfluoro-o-phenylene)(μ2-3-phenyl-4H-chromen-4-one)-triangulo-trimercury, [Hg3(C6F4)3(C15H10O2)], crystallizes in the monoclinic P21/n space group with one flavone (FLA) and one cyclic trimeric perfluoro-o-phenylenemercury (TPPM) molecule per asymmetric unit. The FLA molecule is located on one face of the TPPM acceptor and is linked in an asymmetric coordination of its carbonyl oxygen atom with two Hg centers of the TPPM macrocycle. The angular-shaped complexes pack in zigzag chains where they stack via two alternating TPPM–TPPM and FLA–FLA stacking patterns. The distance between the mean planes of the neighboring TPPM macrocycles in the stack is 3.445 (2) Å, and that between the benzo-γ-pyrone moieties of FLA is 3.328 (2) Å. The neighboring stacks are interdigitated through the shortened F⋯F, CH⋯F and CH⋯π contacts, forming a dense crystal structure.
Accessible from basic aqueous solutions, a new monoclinic polymorph of the diuretic chlorothiazide is described.
A new polymorph of the diuretic chlorothiazide, 6-chloro-1,1-dioxo-2H-1,2,4-benzothiazine-7-sulfonamide, C7H6ClN3O4S2, is described. Crystallized from basic aqueous solution, this monoclinic polymorph is found to be less thermodynamically favoured than the known triclinic polymorph and to feature only N—H⋯O type intermolecular hydrogen bonds as opposed to the N—H⋯O and N—H⋯N type hydrogen bonds found in the P1 form.
The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H⋯H, S⋯H/H⋯S and C⋯H/H⋯C contacts.
The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H⋯H (58.1%), S⋯H/H⋯S (13.4%) and C⋯H/H⋯C contacts (11.7%).
In the title molecule, the pyrazolopyrimidine moiety is planar with the methylsulfanyl substituent lying essentially in the same plane, whereas the benzyl group is rotated well out of this plane giving the molecule an approximate L shape.
The pyrazolopyrimidine moiety in the title molecule, C13H12N4S, is planar with the methylsulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the molecule an approximate L shape. In the crystal, C—H⋯π(ring) interactions and C—H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π–π interactions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.
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