RESUMO
The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(di-methyl-aza-nium-yl)-2-hy-droxy-anilinium dichloride monohydrate, C8H14N2O+·2Cl-·H2O, at low temperature (90â K) are presented. The organic cation is essentially planar: the r.m.s. deviation of its non-hydrogen atoms (aside from the two methyl groups) is 0.0045â Å. The methyl carbons are 1.3125â (12)â Å and 1.1278â (12)â Å either side of the mean plane. The crystal packing involves extensive hydrogen bonding of types O-Hâ¯Cl, N-Hâ¯Cl, N-Hâ¯OW, and OW-HWâ¯Cl (where W = water), which arrange into chains of R 2 4(12) motifs that combine to form corrugated layers parallel to (10). Atom-atom contacts for the cation primarily involve hydrogen, leading to the most abundant coverage percentages being 51.3% (Hâ¯H), 23.0% (Hâ¯Cl), 12.9% (Hâ¯O), and 9.7% (Câ¯H).
RESUMO
The synthesis and crystal structure of C3HF3N2OS, systematic name 5-(tri-fluoro-meth-yl)-1,3,4-thia-diazol-2(3H)-one (5-TMD-2-one), a compound containing the pharmacologically important heterocycle 1,3,4-thia-diazole, is presented. The asymmetric unit comprises six independent mol-ecules (Z' = 6), all of which are planar. The r.m.s. deviations from each mean plane range from 0.0063 to 0.0381â Å, not including the CF3 fluorine atoms. Within the crystal, two of the mol-ecules form hydrogen-bonded dimers that in turn combine with inversion-related copies to form tetra-meric constructs. Similar tetra-mers, but lacking inversion symmetry, are formed by the remaining four mol-ecules. The tetra-mers are linked into tape-like motifs by Sâ¯O and Oâ¯O close contacts. The environments of each symmetry-independent mol-ecule were compared via a Hirshfeld surface analysis. The most abundant atom-atom contacts are between fluorine atoms, while the strongest result from N-Hâ¯O hydrogen bonds.
RESUMO
The synthesis and crystal structure of the title compound, C12H16FNO3S, which is related to the herbicide flufenacet, are presented. The dihedral angle between the amide group and the fluorinated benzene ring is 87.30â (5)° and the N-C-C-S torsion angle defining the orientation of the methyl-sulfonyl substituent relative to the amide group is 106.91â (11)°. In the crystal, inversion-related mol-ecules form dimers as a result of pairwise C-Hâ¯O hydrogen bonds, which appear to be reinforced by short Oâ¯π contacts [Oâ¯Cg = 3.0643â (11)â Å]. A Hirshfeld surface analysis was used to qu-antify the various types of inter-molecular contacts, which are dominated by H atoms.
RESUMO
The syntheses and crystal structures of four salts of amitriptynol (C20H25NO) with different carb-oxy-lic acids are described. The salts formed directly from solutions of amitriptyline (which first hydrolysed to amitriptynol) and the cor-responding acid in aceto-nitrile to form amitriptynolium [sys-tem-atic name: (3-{2-hy-droxy-tri-cy-clo[9.4.0.03,8]penta-deca-1(11),3,5,7,12,14-hexa-en-2-yl}pro-pyl)di-methyl-az-an-ium] 4-meth-oxy-benzoate monohydrate, C20H26NO+·C8H7O3 -·H2O, (I), ami-triptynolium 3,4-di-meth-oxy-benzoate trihydrate, C20H26NO+·C9H9O4 -·3H2O, (II), amitriptynolium 2-chloro-benzoate, C20H26NO+·C7H4ClO2 -, (III), and amitriptynolium thio-phene-2-carboxyl-ate monohydrate, C20H26NO+·C5H3O2S-·H2O, (IV). Compound (III) crystallizes with two cations, two anions and six water mol-ecules in the asymmetric unit. The different conformations of the amitriptynolium cations are determined by the torsion angles in the di-methyl-amino-propyl chains and the -CH2-CH2- bridge between the benzene rings in the tricyclic ring system, and are complicated by disorder of the bridging unit in II and III. The packing in all four salts is dominated by N-Hâ¯O and O-Hâ¯O hydrogen bonds. Hirshfeld surface analyses show that the amitriptynolium cations make similar inter-species contacts, despite the distinctly different packing in each salt.