RESUMEN
The title compound, systematic name tris-(µ2-perfluoro-o-phenyl-ene)(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-phenyl-enemercury (TPPM) mol-ecule per asymmetric unit. The FLA mol-ecule 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 3.445â (2)â Å, and that between the benzo-γ-pyrone moieties of FLA is 3.328â (2)â Å. The neighboring stacks are inter-digitated through the shortened Fâ¯F, CHâ¯F and CHâ¯π contacts, forming a dense crystal structure.
RESUMEN
In the title compound, C19H18BrFN2O, the pyrrolidine ring adopts an envelope conformation. In the crystal, mol-ecules are linked by inter-molecular N-Hâ¯O, C-Hâ¯O, C-Hâ¯F and C-Hâ¯Br hydrogen bonds, forming a three-dimensional network. In addition, C-Hâ¯π inter-actions connect mol-ecules into ribbons along the b-axis direction, consolidating the mol-ecular packing. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.
RESUMEN
The title mol-ecule, C18H26O4, consists of two symmetrical halves related by the inversion centre at the mid-point of the central -C-C- bond. The hexene ring adopts an envelope conformation. In the crystal, the mol-ecules are connected into dimers by C-Hâ¯O hydrogen bonds with R 2 2(8) ring motifs, forming zigzag ribbons along the b-axis direction. According to a Hirshfeld surface analysis, Hâ¯H (68.2%) and Oâ¯H/Hâ¯O (25.9%) inter-actions are the most significant contributors to the crystal packing. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 â¸). Acta Cryst. C71, 9-18] in PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.
RESUMEN
In the title compound, C18H22O7, two hexane rings and an oxane ring are fused together. The two hexane rings tend toward a distorted boat conformation, while the tetra-hydro-furan and di-hydro-furan rings adopt envelope conformations. The oxane ring is puckered. The crystal structure features C-Hâ¯O hydrogen bonds, which link the mol-ecules into a three-dimensional network. According to a Hirshfeld surface study, Hâ¯H (60.3%) and Oâ¯H/Hâ¯O (35.3%) inter-actions are the most significant contributors to the crystal packing.
RESUMEN
The mol-ecule of title compound, C33H28N2O4, comprises an indole unit (A), an iso-quinoline moiety (B) and a benzene ring (C). The dihedral angles between these groups are A/B = 57.47â (1), A/C = 18.48â (1) and B/C = 57.97â (1) °. The ethyl acrylate group at the 2-position is nearly co-planar with the indole unit [3.81â (2)°], while that at the 7-position is distinctly non-coplanar [52.64â (1)°]. Intra-molecular π-π inter-actions between the indole unit and benzene ring help to establish the clip-shaped conformation of the mol-ecule. In the crystal, the mol-ecules are assembled into two-dimensional layers via C-Hâ¯O hydrogen bonds, π-π and C-Hâ¯π inter-actions. Hirshfeld surface analysis illustrates that the greatest contributions are from Hâ¯H (63.2%), Câ¯H/Hâ¯C (15.4%) and Oâ¯H/Hâ¯O (14.8%) contacts. The terminal C2H5 group of one of the ethyl acrylate side chains is disordered over two positions of equal occupancy.
RESUMEN
The bis-(anil) mol-ecule of the title compound, C47H32N2O2·C6H4Cl2, contains two anil fragments in the enol-enol form, exhibiting intra-molecular O-Hâ¯N hydrogen bonds. The two hy-droxy-naphthalene ring systems are approximately parallel to each other with a dihedral angle of 4.67â (8)° between them, and each ring system makes a large dihedral angle [55.11â (11) and 48.50â (10)°] with the adjacent benzene ring. In the crystal, the bis-(anil) mol-ecules form an inversion dimer by a pair of weak C-Hâ¯O inter-actions. The dimers arrange in a one-dimensional column along the b axis via another C-Hâ¯O inter-action and a π-π stacking inter-action between the hy-droxy-naphthalene ring system with a centroid-centroid distance of 3.6562â (16)â Å. The solvent 1,2-di-chloro-benzene mol-ecules are located between the dimers and bind neighbouring columns by weak C-Hâ¯Cl inter-actions. Theoretical prediction of potential biological activities was performed, which suggested that the title anil compound can exhibit histone de-acetyl-ase SIRT2, histone de-acetyl-ase class III and histone de-acetyl-ase SIRT1 activities, and will act as inhibitor to aspulvinone di-methyl-allyl-transferase, de-hydro-l-gulonate deca-rboxylase and gluta-thione thiol-esterase.
RESUMEN
The solid-state structure of bis-(1-mesityl-1H-imidazole-κN 3)di-phenyl-boron tri-fluoro-methane-sulfonate, C36H38BN4 +·CF3SO3 - or (Ph2B(MesIm)2OTf), is reported. Bis(1-mesityl-1H-imidazole-κN 3)di-phenyl-boron (Ph2B(MesIm)2 + ) is a bulky ligand that crystallizes in the ortho-rhom-bic space group Pbcn. The asymmetric unit contains one Ph2B(MesIm)2 + cationic ligand and one tri-fluoro-methane-sulfonate anion that balances the positive charge of the ligand. The tetra-hedral geometry around the boron center is distorted as a result of the steric bulk of the phenyl groups. Weak inter-actions, such as π-π stacking are present in the crystal structure.
RESUMEN
The title compound, C4H12N+·C11H5N4 -, contains one tetra-methyl-ammonium cation and one 1,1,7,7-tetra-cyano-hepta-2,4,6-trienide anion in the asymmetric unit. The anion is in an all-trans conjugated C=C bonds conformation. Two terminal C(CN)2 di-nitrile moieties are slightly twisted from the polymethine main chain to which they are attached [C(CN)2/C5 dihedral angles = 6.1â (2) and 7.1â (1)°]. The C-C bond distances along the hepta-dienyl chain vary in the narrow range 1.382â (2)-1.394â (2)â Å, thus indicating the significant degree of conjugation. In the crystal, the anions are linked into zigzag chains along the [10] direction by C-Hâ¯N(nitrile) short contacts. The anti-parallel chains stack along the [110] direction with alternating separations between the neighboring anions in stacks of 3.291 and 3.504â Å. The C-Hâ¯N short contacts and stacking inter-actions combine to link the anions into layers parallel to the (01) plane and separated by columns of tetra-methyl-ammonium cations.
RESUMEN
This study is an investigation into the crystal structure of the biologically active drug mol-ecule riluzole [RZ, 6-(tri-fluoro-meth-oxy)-1,3-benzo-thia-zol-2-amine], C8H5F3N2OS, and its derivative, the riluzolium chloride salt [RZHCl, 2-amino-6-(tri-fluoro-meth-oxy)-1,3-benzo-thia-zol-3-ium chloride], C8H6F3N2OS+·Cl-. In spite of repeated efforts to crystallize the drug, its crystal structure has not been reported to date, hence the current study provides a method for obtaining crystals of both riluzole and its corresponding salt, riluzolium hydro-chloride. The salt was obtained by grinding HCl with the drug and crystallizing the obtained solid from di-chloro-methane. The crystals of riluzole were obtained in the presence of l-glutamic acid and d-glutamic acid in separate experiments. In the crystal structure of RZHCl, the -OCF3 moiety is perpendicular to the mol-ecular plane containing the riluzolium ion, as can be seen by the torsion angle of 107.4â (3)°. In the case of riluzole, the torsion angles of the four different mol-ecules in the asymmetric unit show that in three cases the tri-fluoro-meth-oxy group is perpendicular to the riluzole mol-ecular plane and only in one mol-ecule does the -OCF3 group lie in the same mol-ecular plane. The crystal structure of riluzole primarily consists of strong N-Hâ¯N hydrogen bonds along with weak C-Hâ¯F, C-Hâ¯S, Fâ¯F, Câ¯C and Câ¯S inter-actions, while that of its salt is stabilized by strong [N-H]+â¯Cl- and weak C-Hâ¯Cl-, N-Hâ¯S, C-Hâ¯F, Câ¯C, Sâ¯N and Sâ¯Cl- inter-actions.
RESUMEN
The mol-ecule of the title compound, C18H10Br2S4, has a C-shape, with C s mol-ecular symmetry. The dihedral angle between the planes of the di-thiol and phenyl rings is 8.35â (9)°. In the crystal, mol-ecules form helical chains along [001], the shortest inter-actions being πâ¯S contacts within the helices. The inter-molecular inter-actions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO-LUMO energy levels of the title compound and its trans isomer.
RESUMEN
The title compound, C10H5BrF6O, synthesized via continuous stirring of 3,5-bis-(tri-fluoro-meth-yl) aceto-phenone with bromine in an acidic medium and concentrated under reduced pressure, crystallizes with four mol-ecules in the unit cell (Z = 4) and one formula unit in the asymmetric unit. In the crystal, mol-ecules are linked in a head-to-tail fashion into dimers along the b-axis direction through weak C-Hâ¯Br and C-Oâ¯Csp2 inter-actions. C-Hâ¯O, C-Fâ¯π and Fâ¯F inter-actions are also observed.
RESUMEN
The quality of structural models for 1,2,4,5-tetra-bromo-benzene (TBB), C6H2Br4, based on data collected from a single crystal in a diamond anvil cell at 0.4â GPa in situ using two different diffractometers belonging to different generations have been compared, together with the effects of applying different data-processing strategies.
RESUMEN
We describe the syntheses and crystal structures of two indole derivatives, namely a second monoclinic polymorph of ethyl 5-chloro-1H-indole-2-carboxyl-ate C11H10ClNO2, (I), and ethyl 5-chloro-3-iodo-1H-indole-2-carboxyl-ate, C11H9ClINO2, (II). In their crystal structures, both compounds form inversion dimers linked by pairs of N-Hâ¯O hydrogen bonds, which generate R 2 (2)(10) loops. The dimers are linked into double chains in (I) and sheets in (II) by a variety of weak inter-actions, including π-π stacking, C-Iâ¯π, C-Cl-π inter-actions and Iâ¯Cl halogen bonds.
RESUMEN
We describe the crystal structures of four indole derivatives with a phenyl ring at the 2-position and different carbonyl-linked substituents at the 3-position, namely 1-(2-phenyl-1H-indol-3-yl)ethanone, C16H13NO, (I), 2-cyclo-hexyl-1-(2-phenyl-1H-indol-3-yl)ethanone, C22H23NO, (II), 3,3-dimethyl-1-(2-phenyl-1H-indol-3-yl)butan-1-one, C20H21NO, (III), and 3-benzoyl-2-phenyl-1H-indole, C21H15NO, (IV). In each case, the carbonyl-group O atom lies close to the indole-ring plane and points towards the benzene ring. The dihedral angles between the indole ring system and 2-phenyl ring for these structures are clustered in a narrow range around 65°. The dominant inter-molecular inter-action in each case is an N-Hâ¯O hydrogen bond, which generates a C(6) chain, although each structure possesses a different crystal symmetry. The C(6) chains are consolidated by different (C-Hâ¯O, C-Hâ¯π and π-π stacking) weak inter-actions, with little consistency between the structures.
RESUMEN
The crystal structures of three cyclo-penta-[c]furans with various substituents at the 4-, 5- and 6-positions of the ring system are reported, namely, (±)-(3aR,4S,5S,6aS)-4-methyl-5-phenyl-hexa-hydro-1H-cyclo-penta-[c]furan-4,5-diol, C14H18O3, (I), (±)-(3aR,4S,5S,6aS)-4-benz-yloxy-4-methyl-5-phenyl-hexa-hydro-1H-cyclo-penta-[c]furan-5-ol, C21H24O3, (II), and (±)-(1aR,1bS,4aR,5S,5aR)-5-benz-yloxy-5-methyl-5a-phenyl-hexa-hydro-2H-oxireno[2',3':3,4]cyclopenta-[1,2-c]furan, C21H22O3, (III). The dominant inter-action in (I) and (II) is an O-Hâ¯O hydrogen bond across the bicyclic 5,5-ring system between the non-functionalized hy-droxy group and the tetra-hydro-furan O atom, which appears to influence the envelope conformations of the fused five-membered rings, whereas in (III), the rings have different conformations. A weak intra-molecular C-Hâ¯O inter-action appears to influence the degree of tilt of the phenyl ring attached to the 5-position and is different in (I) compared to (II) and (III).
RESUMEN
In the title compound, C24H24N2S, the dihedral angles between the central pyrimidine ring and pendant benzene rings are 18.46â (6) and 5.95â (6)°. The butyl-sulfanyl side chain adopts a twisted conformation [S-C-C-C = 177.34â (10)° and C-C-C-C = 67.68â (18)°]. No directional inter-actions beyond typical van der Waals contacts could be identified in the crystal.