09/09/2024


The title compound [systematic name [(1α,14α,16β)-20-ethyl-8,9,10-trihy-droxy-1,14,16-tri-meth-oxy-aconitan-4-yl 2-amino-benzoate], C30H42N2O8, a natural C19-diterpenoid alkaloid, possesses an aconitane carbon skeleton with four six-membered rings and two five-membered rings. The fused ring system contains two chair, one boat, one twist-boat and two envelope conformations. Intra-molecular N-H⋯O hydrogen bonds are observed between the amino and carbonyl groups. The mol-ecules are linked together via O-H⋯O hydrogen bonds, forming a three-dimensional framework.The title compound [systematic name 3-hy-droxy-2-(4-methyl-sulfonyl-2-nitro-benzo-yl)cyclo-hex-2-enone], C14H13NO7S, is the enol form of a benzoyl-cyclo-hexa-nedione herbicide. https://www.selleckchem.com/products/ABT-888.html As a result of this tautomerization, there is intra-molecular O-H⋯O hydrogen bond enclosing an S(6) ring motif. The cyclo-hexene ring has an envelope conformation, with the central CH2 C atom as the flap. Its mean plane is inclined to the benzene ring by 87.46 (8)°. In the crystal, mol-ecules are linked by a series of C-H⋯O hydrogen bonds, forming a three-dimensional framework.In the title compound, C16H12N2O3, the chromene ring system is nearly planar [maximum deviation from the mean plane = 0.057 (1) Å], and is almost perpendicular to the benzene ring, with a dihedral angle of 85.29 (5)°. In the crystal, mol-ecules are linked by classical N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds, and weak C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network. Furthermore, a weak π-π stacking inter-action is observed; the centroid-to-centroid distance is 3.7260 (7) Å.The title compound, C20H19IS, features a 1,3-disubstituted azulene involving an ethynylene elongated 4-(tert-butyl-sulfanyl)-phenyl sidearm and an iodine atom as the substituents. The azulene ring system is almost planar (r.m.s. deviation = 0.012 Å) and subtends a dihedral angle of 35.7 (1)° with the benzene ring. As a result of the inherent dipole character of the azulene core, a supra-molecular π-π dimer [separation between the centroids of the five- and seven-membered rings = 3.7632 (10) Å] with anti-parallel orientated mol-ecules can be observed in the crystal. The packing is consolidated by an unusual I⋯π(acetyl-ene) contact [I⋯Cg = 3.34 Å, C-I⋯Cg = 173.3°], and a very weak C-H⋯π inter-action is also found in the structure, with the azulene five-membered ring as the acceptor.The title compound, C26H31N3O2S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. In each case, the piperidine ring exists in a twist-boat conformation. The dihedral angle between the phenyl rings is 46.16 (12)° in mol-ecule A and 44.95 (12)° in mol-ecule B. In both mol-ecules, the allyl side chain is disordered over two orientations in a 0.649 (9)0.351 (9) ratio for mol-ecule A and 0.826 (10)0.174 (10) ratio for mol-ecule B. In the crystal, neither mol-ecule forms a hydrogen bond from its N-H group, presumably due to steric hindrance. A+A and B+B inversion dimers are formed, linked by pairs of weak C-H⋯O hydrogen bonds enclosing R 2 (2)(22) ring motifs.In the title compound, C8H10O3, the hy-droxy-methyl group is twisted by 74.51 (13)° from the plane of the benzene ring to which it is connected. By contrast, the benzene and meth-oxy groups are almost coplanar, making a dihedral angle of 4.0 (2)°. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.The title compound, C16H24Cl2O, is built up from two fused six- and seven-membered rings which bear a di-chloro-cyclo-propane group and an ep-oxy group, respectively. In the mol-ecule, the six-membered ring adopts an envelope configuration with the C atom linking the ep-oxy ring at the flap, while the seven-membered ring adopts a boat-sofa conformation.In the title compound, C20H14N2O2, the hy-droxy-benzene ring is almost perpendicular to the mean plane of the naphthalene ring system, making a dihedral angle of 85.56 (4)°. The 4H-pyran ring fused with the naphthalene ring system has a flattened boat conformation. In the crystal, O-H⋯N and N-H⋯O hydrogen bonds link the mol-ecules into a supra-molecular layer in the bc plane; N-H⋯π inter-actions also contribute to this arrangement. The layers are linked by weak by C-H⋯π and π-π [inter-centroid separation = 3.8713 (7) Å] inter-actions.In the title compound, C15H12FN3O, the triazole ring forms dihedral angles of 30.57 (8) and 21.81 (9)° with the fluoro-substituted and meth-oxy-substituted benzene rings, respectively. The dihedral angle between the benzene rings is 51.53 (7)°. In the crystal, π-π inter-actions between the triazole rings [centroid-centroid seperations = 3.774 (2) and 3.841 (2) Å] form chains along [010].The title compound (systematic name 2,6-dimethyl-1H-pyridin-4-one hemihydrate), C7H9NO·0.5H2O, has a single planar mol-ecule in the asymmetric unit with the non-H atoms possessing a mean deviation from planarity of 0.021 Å. There is also half of a water mol-ecule present in the asymmetric unit. In the crystal, infinite (001) sheets are formed by N-H⋯O and O-H⋯O hydrogen bonds.In the title compound [systematic name 1-(4-chloro-benz-yl)-1-cyclo-pentyl-3-phenyl-urea], C19H21ClN2O, which is a urea fungicide, the cyclo-pentyl ring adopts an envelope conformation, with one of the methyl-ene C atoms adjacent to the C atom bonding to the N atom as the flap. The dihedral angles between the mean planes of the central cyclo-pentyl ring (all atoms) and the chloro-benzyl and phenyl rings are 77.96 (6) and 57.77 (7)°, respectively. In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules, forming C(4) chains propagating along the b-axis direction. The chains are linked by weak π-π inter-actions between the chloro-benzene rings [centroid-centroid separation = 3.9942 (9) Å], resulting in two-dimensional networks extending parellel to the (110) plane.The structure of the polymeric title compound, [Zn2(C20H11NO4)2(C3H7NO)2(CH3OH)]·C3H7NO n , comprises carbazolylisophthalate moieties connecting dimetallic tetra-carboxyl-ate zinc secondary building units (SBUs) parallel to [100] and [010], leading to a layer-like arrangement parallel to (001). Each SBU consists of two Zn atoms in slightly distorted tetra-hedral and octa-hedral coordination environments [Zn⋯Zn = 3.5953 (6) Å]. Three carboxyl-ate groups bridge the two Zn atoms in a μ2-OO' mode, whereas the fourth coordinates through a single carboxyl-ate O atom (μ1-O). The O atoms of two di-methyl-formamide (DMF) and one methanol mol-ecule complete the Zn coordination spheres. The methanol ligand inter-acts with the noncoordinating DMF mol-ecule via an O-H⋯O hydrogen bond of medium strength. Carbazoles between the layers inter-digitate through weak C-H⋯.π inter-actions to form a laminar solid stacked along [010]. Two kinds of C-H⋯π inter-actions are present, both with a distance of 2.64 Å, between the H atoms and the centroids, and a third C-H⋯π inter-action, where the aromatic H atom is located above the carbazole N-atom lone pair (H⋯N = 2.89 Å). Several C-H⋯O inter-actions occur between the coordinating DMF mol-ecule, the DMF solvent mol-ecule, and ligating carboxyl-ate O atoms.In the title compound, [Mn(C6H6O4)(C12H12N2)(H2O)] n , the cyclo-butane-1,1-di-carboxyl-ate (cbdc) ligands bridge three Mn(II) ions, forming layers parallel to the ac plane. These layers are additionally connected by 1,2-bis-(pyridin-4-yl)ethane ligands to form a three-dimensional polymeric framework. An inversion centre is located at the mid-point of the central C-C bond of the 1,2-bis-(pyridin-4-yl)ethane ligand. The coordination geometry of the Mn(II) ion is distorted octa-hedral and is built up by four carboxyl-ate O atoms, one water O atom and a pyridyl N atom. The pyridine ligand and the coordinating water mol-ecule are in a trans configuration. One carboxyl-ate group of the cbdc ligand acts as a chelating ligand towards one Mn(II) atom, whereas the second carboxyl-ate group coordinates two different Mn(II) atoms.The title copper(II) complex, (C27H37N2)[Cu4(CH3COO)8Cl]·3CH2Cl2 n , is a one-dimensional coordination polymer. The asymmetric unit is composed of a copper(II) tetra-acetate paddle-wheel complex, a Cl(-) anion situated on a twofold rotation axis, half a 1,3-bis-(2,6-diisoprop-ylphenyl)imidazolium cation (the whole mol-ecule being generated by twofold rotation symmetry) and one and a half of a di-chloro-methane solvent mol-ecule (one being located about a twofold rotation axis). The central metal-organic framework comprises of a tetra-nuclear copper(II) acetate 'paddle-wheel' complex which arises from the dimerization of the copper(II) tetra-acetate core comprising of three μ2-bidentate acetate and one μ3-tridentate acetate ligands per binuclear paddle-wheel complex. Both Cu(II) atoms of the binuclear component adopt a distorted square-pyramidal coordination geometry (τ = 0.04), with a Cu⋯Cu separation of 2.6016 (2) Å. The apical coordination site of one Cu(II) atom is occupied by an O atom of a neighbouring acetate bridge [Cu-O = 2.200 (2) Å], while that of the second Cu(II) atom is occupied by a bridging chloride ligand [Cu⋯Cl = 2.4364 (4) Å]. The chloride bridge is slightly bent with respect to the Cu⋯Cu inter-nuclear axis [Cu-Cl-Cu = 167.06 (6)°] and the tetra-nuclear units are located about a twofold rotation axis, forming the one-dimensional polymer that propagates along [101]. Charge neutrality is maintained by the inclusion of the 1,3-bis-(2,6-diisoprop-ylphenyl)imidazolium cation within the crystal lattice. In the crystal, the cation and di-chloro-methane solvent mol-ecules are linked to the coordin-ation polymer by various C-H⋯O and C-H⋯Cl hydrogen bonds. There are no other significant inter-molecular inter-actions present.In the mol-ecular structure of the title compound, [NiCl2(C7H12N2S)2], the Ni(II) atom has a distorted tetra-hedral geometry, coordinated by two Cl atoms [Ni-Cl= 2.2336 (6) Å] and two thione S atoms [Ni-S= 2.3024 (6) Å]. The angles at the Ni(II) cation, which lies on a twofold rotation axis, are Cl-Ni-Cl = 115.58 (3)° and S-Ni-S = 94.55 (3)°. All other angles at the central Ni(II) atom range from 109.46 (2) to 112.96 (2)°. The C-S-Ni angle is 99.91 (6)°. The planes of two imidazolium rings make a dihedral angle of 70.56 (6)°.The address of one of the authors in the paper by Subhadramma et al. [Acta Cryst. (2015), E71, o455-o456] is corrected.[This corrects the article DOI 10.1107/S2056989015010488.].In the title compound, [Co(C25H30N4O4)2](ClO4)3·CH3OH·H2O, the metal atom is coordinated by two tridentate crown ether terpyridine ligands, forming a distorted CoN6 octa-hedron. The three pyridine rings in each crown-terpyridine ligand are approximately coplanar [maximum deviations = 0.088 (12) and 0.102 (15) Å] and the mean planes through the three pyridine rings are perpendicular to each other, making a dihedral angle of 89.95 (17)°. An intra-molecular C-H⋯π inter-action is observed between the two terpyridine ligands. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds, a π-π stacking inter-action [centroid-centroid distance = 3.923 (7) Å] and a C-H⋯π inter-action connect the complex cation, the perchlorate anions and the two types of solvent molecules, forming a three-dimensional network.