ABSTRACT: In the title compound, C(6)H(7)N(2)O(2) (+)·I(3) (-)·H(2)O, the triiodide anions form two-dimensional sheets along the a and c axes. These sheets are separated by the 4-nitro-anilinium cations and water mol-ecules, which form part of an extended hydrogen-bonded chain with the triiodide along the c axis, represented by the graph set C(3) (3)(14). The second important hydrogen-bonding inter-action is between the nitro group, the water mol-ecule and the anilinium group, which forms an R(2) (2)(6) ring and may be the reason for the deviation of the torsion angle between the benzene ring and the nitro group from 180 to 163.2?(4)°. These two strong hydrogen-bonding inter-actions also cause the benzene rings to pack off-centre from one another, with an edge-on-edge ?-? stacking distance of 3.634?(6)?Å and a centroid-centroid separation of 4.843?(2)?Å.
Project description:The asymmetric unit of the title salt, C(7)H(9)N(2)O(2) (+)·Cl(-), contains two independent cations and anions. In the crystal, each N-methyl-4-nitro-anilinium cation is linked to two Cl(-) anions via N-H?Cl hydrogen bonds. ?-? stacking is observed between the benzene rings of adjacent cations [centroid-to-centroid distances = 3.7684?(14) and 3.7917?(7)?Å].
Project description:The title Schiff base compound, C15H17N3O2S, is non-planar with a dihedral angle of 69.88?(4)° between the planes of the benzene rings. In the crystal, pairs of N-H?N hydrogen bonds, between the sulfonamide nitro-gen-H atom and the azomethine N atom, link the mol-ecules into inversion dimers, forming R 2 (2)(16) ring motifs. These dimers are linked by N-H?O hydrogen bonds, between the sulfonamide nitro-gen-H atom and one sulfonamide O atom, forming sheets lying parallel to (100). Within the sheets there are weak parallel slipped ?-? inter-actions involving inversion-related benzene-sulfonamide rings [centroid-centroid distance = 3.8800?(9)?Å; normal distance = 3.4796?(6)?Å; slippage = 1.717?Å].
Project description:In the title compound, C(10)H(9)Cl(2)NO(3), the dihedral angle between the benzene ring and the plane of the nitro group is 39.1?(1)°, while that between the benzene ring and the plane through the three C and two Cl atoms of the dichloro-all-yloxy unit is 40.1?(1)°. In the crystal, C-H?O hydrogen bonds to the nitro groups form chains along the b axis. These chains are linked by inversion-related pairs of Cl?O inter-actions at a distance of 3.060?(3)?Å, forming sheets approximately parallel to [-201] and generating R(2) (2)(18) rings. ?-? contacts between benzene rings in adjacent sheets, with centroid-centroid distances of 3.671?(2)?Å, stack mol-ecules along c.
Project description:The mol-ecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the mol-ecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, mol-ecules are connected by pairs of weak inter-molecular C-H?O hydrogen bonds into inversion dimers. The dimers are further linked by another C-H?O hydrogen bond and a C-H?F hydrogen bond into sheets parallel to (104). ?-? inter-actions occur between the sheets, with a centroid-centroid distance of 3.8860?(11)?Å. Hirshfeld surface analysis was used to investigate and qu-antify the inter-molecular inter-actions.
Project description:Crystals of the title compound, C(11)H(9)N(5)O(4)S, were obtained from a condensation reaction of 2,4-dinitro-phenyl-hydrazine and methyl 1,3-thia-zol-2-yl ketone. Excluding two methyl H atoms, the mol-ecule displays a planar structure, the dihedral angle between the terminal thia-zole and benzene rings being 1.82?(8)°. The imino group links with adjacent nitro and thia-zole groups by intra-molecular bifurcated hydrogen bonding. The centroid-centroid separation of 3.7273?(11)?Å between nearly parallel benzene and thia-zole rings of adjacent mol-ecules indicates the existence of ?-? stacking in the crystal structure. Weak inter-molecular C-H?O hydrogen bonding is also observed.
Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(14)H(11)ClN(4)O(4), with the same E conformation about the C=N double bond. The mol-ecules are approximately planar, with a dihedral angle between the benzene rings of 10.24?(12)° in one mol-ecule and 4.73?(12)° in the other. In both mol-ecules, the ortho-nitro groups of the 2,4-dinitro-phenyl units are coplanar to their bound benzene rings, whereas the para-nitro groups are slightly twisted. In each mol-ecule, intra-molecular N-H?O hydrogen bonds generate S(6) ring motifs. In the crystal, mol-ecules are linked by weak C-H?O inter-actions into sheets parallel to the (-102) plane. These sheets are stacked by ?-? inter-actions, with centroid-centroid distances of 3.7008?(14) and 3.7459?(14)?Å. A Cl?O short contact [3.111?(2)?Å] is observed.
Project description:In the crystal structure of title compound, C(13)H(10)N(2)O(4), as expected, the nitro- and hy-droxy-substituted benzene rings are planar with r. m. s. deviations of 0.0037 and 0.0014?Å, respectively, but are twisted slightly relative to each other, making a dihedral angle of 12.23?(7)°. The nitro group is only slightly twisted [by 2.71?(16)°] with respect to its parent ring. An intra-molecular N-H?O hydrogen bond forms an S(6) ring motif. Inter-molecular N-H?O and O-H?O hydrogen bonds build up sheets parallel to the ab plane. Futhermore, weak ?-? inter-actions [centroid-centroid distances = 3.7150?(8) 3.7342?(6) and 3.9421?(8)?Å] between the rings yield a three-dimensional network.
Project description:In the asymmetric unit of the title compound, C13H13N3O3, the 2-(2-methoxphen-yl)ethenyl unit is connected to the methyl-nitro-imidazole 1-methyl-4-nitro-1H-imidazole moiety. The mol-ecule is quasi-planar and the planes of the two rings form a dihedral angle of 0.92?(11)°. The crystal packing can be described as layers parallel to the (011) plane, stabilized by inter-molecular C-H?O hydrogen bonding, resulting in the formation of an infinite three-dimensional network linking these layers. Strong ?-? stacking inter-actions are observed, viz. benzene-benzene, imidazole-imidazole and benzene-imidazole rings, with centroid-centroid distances of 3.528?(2), 3.457?(2) and 3.544?(2)?Å, respectively. Intensity statistics indicated twinning by non-merohedry, with refined weighs of the twin components of 0.3687:0.6313.
Project description:In the title compound, C(8)H(6)BrNO(3), there are two mol-ecules, A and B, in the asymmetric unit. The nitro and ethanone groups lie close to the plane of the benzene ring and the bromine atom is twisted slightly: the dihedral angles between the mean planes of the nitro and ethanone groups and the benzene ring are 4.6?(4) (A) and 2.8?(3) (B), and 0.8?(8) (A) and 5.5?(8)° (B), respectively. An extensive array of weak C-H?O hydrogen bonds, ?-? ring stacking [centroid-centroid distances = 3.710?(5) and 3.677?(5)?Å] and short non-hydrogen Br?O and O?Br inter-molecular inter-actions [3.16?(6)and 3.06?(8)?Å] contribute to the crystal stability, forming a supermolecular three-dimensional network structure along 110. These inter-actions give rise to a variety of cyclic graph-set motifs and form inter-connected sheets in the three-dimensional structure.
Project description:The structure of the title salt, (C8H10NO)2[CoCl4], is isotypic with the analogous cuprate(II) structure. The asymmetric unit contains one 4-acetyl-anilinium cation and one half of a tetra-chlorido-cobaltate(II) anion for which the Co(II) atom and two Cl(-) ligands lie on a mirror plane. The Co-Cl distances in the distorted tetra-hedral anion range from 2.2519?(6) to 2.2954?(9)?Å and the Cl-Co-Cl angles range from 106.53?(2) to 110.81?(4)°. In the crystal, cations are self-assembled by inter-molecular N-H?O hydrogen-bonding inter-actions, leading to a C(8) chain motif with the chains running parallel to the b axis. ?-? stacking inter-actions between benzene rings, with a centroid-to-centroid distance of 3.709?Å, are also observed along this direction. The CoCl4 (2-) anions are sandwiched between the cationic chains and inter-act with each other through inter-molecular N-H?Cl hydrogen-bonding inter-actions, forming a three-dimensional network structure.