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Crystal structure and Hirshfeld surface analysis of 4-bromo-anilinium nitrate.

ABSTRACT: The title compound C₄H₇BrN⁺·NO₃ ^- crystallizes in the monoclinic crystal system with space group P2₁/c. In the crystal, π-π stacking inter-actions and strong N-H⋯O and C-H⋯O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The O⋯H/H⋯O inter-actions between the cation and anion are the major factor determining the crystal packing.

SUBMITTER: Anbarasan R

PROVIDER: S-EPMC7273990 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 2,5-di-bromo-terephthalic acid ethyl-ene glycol monosolvate.

Project description:The title compound, C8H4Br2O4·C2H6O2, crystallizes with one-half of a 2,5-di-bromo-terephthalic acid (H2Br2tp) mol-ecule and one-half of an ethyl-ene glycol (EG) mol-ecule in the the asymmetric unit. The whole mol-ecules are generated by application of inversion symmetry. The H2Br2tp mol-ecule is not planar, with the di-bromo-benzene ring system inclined by a dihedral angle of 18.62?(3)° to the carb-oxy-lic group. In the crystal, the H2Br2tp and EG mol-ecules are linked into sheets propagating parallel to (01) through O-H?O hydrogen bonds, thereby forming R 4 4 (12) and R 4 4 (28) graph-set motifs. Br?O and weak ?-? stacking inter-actions are also observed. Hirshfeld surface analysis was used to confirm the existence of these inter-actions.

| S-EPMC6690441 | biostudies-literature

Crystal structure of 4-bromo-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal of the title mol-ecular salt, C6H7BrN(+)·C7H7O3S(-), the anions and cations are linked via N-H⋯O hydrogen bonds forming layers, enclosing R 2 (2)(4) ring motifs, lying parallel to (001). Within the layers there are short O⋯O contacts of 2.843 (2) Å.

| S-EPMC4350755 | biostudies-literature

Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromo-eth-yl)indoline-2,3-dione.

Project description:In the title compound, C10H8BrNO2, the isatin (1H-indole-2,3-dione) moiety is nearly planar (r.m.s. deviation = 0.026 Å). In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming layers parallel to the ab plane, and enclosing R44(24) loops. There are a low percentage (19.3%) of inter-molecular H⋯H contacts in the structure, as estimated by the analysis of Hirshfeld surfaces. This could be due to the presence of the Br atom, present in the bromo-ethyl-ene group, which makes ca 18.7% Br⋯H contacts.

| S-EPMC5095835 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2,6-di-iodo-4-nitro-toluene and 2,4,6-tri-bromo-toluene.

Project description:The title compounds, 2,6-di-iodo-4-nitro-toluene (DINT, C7H5I2NO2) and 2,4,6-tri-bromo-toluene (TBT, C7H5Br3,), are tris-ubstituted toluene mol-ecules. Both mol-ecules are planar, only the H atoms of the methyl group, and the nitro group in DINT, deviate significantly from the plane of the benzene ring. In the crystals of both compounds, mol-ecules stack in columns up the shortest crystallographic axis, viz. the a axis in DINT and the b axis in TBT. In the crystal of DINT, mol-ecules are linked via short N-O⋯I contacts, forming chains along [100]. In TBT, mol-ecules are linked by C-H⋯Br hydrogen bonds, forming chains along [010]. Hirshfeld surface analysis was used to explore the inter-molecular contacts in the crystals of both DINT and TBT.

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m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis.

Project description:The crystal structure of the title salt {systematic name: [1,3-phenyl-enebis(methyl-ene)]bis-(aza-nium) sulfate}, C8H14N2 (2+)·SO4 (2-), consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to the sulfate anions by N-H?O and asymmetric bifurcated N-H?(O,O) hydrogen bonds, generating a three-dimensional network. A weak C-H?O inter-action also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H?O/O?H and H?H contacts.

| S-EPMC4908557 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane.

Project description:The title compound, C14H16, exhibits exceptionally weak inter-molecular C-H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)-3.14 (2) Å] to sustain supra-molecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C⋯H/H⋯C contacts to the crystal packing (24.6%) and a major contribution from H⋯H contacts accounting 74.9% to the entire surface.

| S-EPMC7273986 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of pulcherrin J.

Project description:The title compound, C29H36O4 [systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophen-anthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The crystal structure of pulcherrin J shows it to be composed of a central core of three trans-fused cyclo-hexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and an -hydroxy substituent attached at positions 4a and 5 of the steroid ring system, respectively. The absolute structure was established with the use of Cu Kα radiation. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds to generate [100] C(8) chains. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).

| S-EPMC5730321 | biostudies-literature

Crystal structure, DFT calculation, Hirshfeld surface analysis and energy framework study of 6-bromo-2-(4-bromo-phen-yl)imidazo[1,2-a]pyridine.

Project description:The title imidazo[1,2-a] pyridine derivative, C13H8Br2N2, was synthesized via a single-step reaction method. The title mol-ecule is planar, showing a dihedral angle of 0.62 (17)° between the phenyl and the imidazo[1,2-a] pyridine rings. An intra-molecular C-H⋯N hydrogen bond with an S(5) ring motif is present. In the crystal, a short H⋯H contact links adjacent mol-ecules into inversion-related dimers. The dimers are linked in turn by weak C-H⋯π and slipped π-π stacking inter-actions, forming layers parallel to (110). The layers are connected into a three-dimensional network by short Br⋯H contacts. Two-dimensional fingerprint plots and three-dimensional Hirshfeld surface analysis of the inter-molecular contacts reveal that the most important contributions for the crystal packing are from H⋯Br/Br⋯H (26.1%), H⋯H (21.7%), H⋯C/C⋯H (21.3%) and C⋯C (6.5%) inter-actions. Energy framework calculations suggest that the contacts formed between mol-ecules are largely dispersive in nature. Analysis of HOMO-LUMO energies from a DFT calculation reveals the pure π character of the aromatic rings with the highest electron density on the phenyl ring, and σ character of the electron density on the Br atoms. The HOMO-LUMO gap was found to be 4.343 eV.

| S-EPMC6829731 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (C7H9N4O2)[ZnCl3(H2O)].

Project description:In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium aqua-tri-chlorido-zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N-H⋯O hydrogen bonds generate R 2 2(10) rings. The anions are linked into dimers by pairs of O-H⋯Cl hydrogen bonds and the respective dimers are linked by O-H⋯O and N-H⋯Cl hydrogen bonds. Together, these generate a three-dimensional supra-molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.

| S-EPMC7133037 | biostudies-literature

The 1:1 co-crystal of 2-bromo-naphthalene-1,4-dione and 1,8-di-hydroxy-anthracene-9,10-dione: crystal structure and Hirshfeld surface analysis.

Project description:The asymmetric unit of the title co-crystal, C10H5BrO2·C14H8O4 [systematic name: 2-bromo-1,4-di-hydro-naphthalene-1,4-dione-1,8-dihy-droxy-9,10-di-hydro-anthracene-9,10-dione (1/1)], features one mol-ecule of each coformer. The 2-bromo-naphtho-quinone mol-ecule is almost planar [r.m.s deviation of the 13 non-H atoms = 0.060 Å, with the maximum deviations of 0.093 (1) and 0.099 (1) Å being for the Br atom and a carbonyl-O atom, respectively]. The 1,8-di-hydroxy-anthra-quinone mol-ecule is planar (r.m.s. deviation for the 18 non-H atoms is 0.022 Å) and features two intra-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bonds. Dimeric aggregates of 1,8-di-hydroxy-anthra-quinone mol-ecules assemble through weak inter-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bonds. The mol-ecular packing comprises stacks of mol-ecules of 2-bromo-naphtho-quinone and dimeric assembles of 1,8-di-hydroxy-anthra-quinone with the shortest π-π contact within a stack of 3.5760 (9) Å occurring between the different rings of 2-bromo-naphtho-quinone mol-ecules. The analysis of the Hirshfeld surface reveals the importance of the inter-actions just indicated but, also the contribution of additional C-H⋯O contacts as well as C=O⋯π inter-actions to the mol-ecular packing.

| S-EPMC5418796 | biostudies-literature

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