ABSTRACT: The title compound, C(15)H(12)F(2)N(2)O(2), crystallizes with two mol-ecules (A and B) in the asymmetric unit. Both aromatic rings of both mol-ecules are disordered over two orientations [occupancy ratios of 0.768?(3):0.232?(3) and 0.770?(3):0.230?(3) for mol-ecule A and 0.789?(3):0.211?(3) and 0.789?(3):0.211?(3) for mol-ecule B]. The dihedral angles between the planes of the major and minor components of the disordered aromatic rings are 72.0?(4) and 71.2?(4)° for mol-ecule A, and 70.2?(4) and 71.5?(2)° for mol-ecule B. In the crystal, both mol-ecules form inversion dimers with R(2) (2)(6) ring motifs via pairs of inter-molecular O-H?N hydrogen bonds. The dimers are linked, forming zigzag C(7) chains along the c axis. Weak C-H?? inter-actions help to consolidate the packing.
Project description:The title compound, [Fe(C44H28N4)(C4H6N2)2]·2C4H6N2, is a six-coordinate Fe(II)-porphyrinate complex with the metal located on a center of inversion and coordinated by two axial 1-methyl-imidazole ligands; the complex crystallizes as a 1-methyl-imidazole disolvate. The 1-methyl-imidazole group bonded to the Fe(II) atom [occupancy ratio 0.789?(4):0.211?(4)] and the unbound 1-methyl-imidazole mol-ecule [0.519?(4):0.481?(4)] were disordered. The average Fe-N(porphyrinate) bond length is 1.998?(3)?Å and the axial Fe-N(imidazole) bond length is 1.9970?(12)?Å. In the crystal, mol-ecules are linked into a three-mol-ecule aggregate by two weak C-H?N inter-actions.
Project description:The title compound, C(22)H(23)BrN(4)O(3)S(2), crystallizes with two mol-ecules, A and B, in the asymmetric unit. In one of these, the meth-oxy group is disordered over two sets of sites in a 0.565?(9):0.435?(9) ratio. The benzene rings bridged by the sulfonamide group are tilted relative to each other by 37.4?(1) and 56.1?(1)° in mol-ecules A and B, respectively, while the dihedral angles between the sulfur-bridged pyrimidine and benzene rings are 72.4?(1) and 70.2?(1)° for A and B, respectively. The piperidine ring adopts a chair conformation in both mol-ecules. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds occur for both A and B; the dimers are linked into  chains by C-H?O hydrogen bonds. The crystal structure also features inversion-generated aromatic ?-? stacking inter-actions between the pyrimidine rings for both mol-ecules [centroid-centroid distances = 3.412?(2) (mol-ecule A) and 3.396?(2)?Å (mol-ecule B)].
Project description:The unit cell of the title compound, C(13)H(9)Cl(2)NO(3)S·0.5C(7)H(8), contains two mol-ecules of 2-chloro-N-(4-chloro-benzo-yl)benzene-sulfonamide and one toluene mol-ecule, which is disordered about a centre of inversion. The dihedral angle between the two aromatic rings is 85.7?(1)°. In the crystal, mol-ecules are linked by pairs of N-H?O(S) hydrogen bonds, forming centrosymmetric dimers.
Project description:The asymmetric unit of the title compound, [Pd(C22H26N2O2S3)]2·CH3CN, contains two complex mol-ecules and a single uncoordinated lattice aceto-nitrile solvent mol-ecule. The Pd(II) cations have a trans-N2O2 square-planar geometry and the superposition of the two crystallographically independent Pd(II) complexes yields an overall r.m.s. deviation of 0.292?Å. The Pd?Pd separation in the asymmetric unit is 3.3776?(3)?Å, while the PdN2O2 plane-plane fold angle is 1.62?(7)°. A short inter-molecular S?S contact between the central S atom of one complex and its inversion-related symmetry equivalent of 3.663?(2)?Å is observed. Part of the ligand chain (S-C-C-S) in each complex mol-ecule is disordered over two orientations and refined occupancies that converged to 0.450?(10) and 0.550?(10) for the one complex mol-ecule, and 0.789?(9) and 0.211?(9) for the other.
Project description:In the title compound, C(10)H(7)NO(2)S(2)·0.5CH(3)OH, the dihedral angle between the aromatic rings is 11.43?(11)° and a short intra-molecular C-H?S contact occurs. The methanol solvent mol-ecule is equally disordered over two sets of sites. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds occur. The methanol solvent mol-ecule connects the dimers through O-H?S and O-H?O inter-molecular hydrogen bonds. Further stability is afforded by C-H?? and ?-? inter-actions [centroid-centroid separation = 3.5948?(13)?Å].
Project description:In the title mol-ecule, C(17)H(20)N(2)O(2), the imidazolidine ring adopts a twist conformation. The mean plane through the five atoms of the imidazolidine ring makes dihedral angles of 70.18?(4) and 74.14?(4)° with the planes of the two aromatic rings. The dihedral angle between the benzene rings is 53.11?(5)°. Both phenol -OH groups form intra-molecular hydrogen bonds to the N atoms, with graph-set motif S(6). In the crystal, pairs of O-H?O hydrogen bonds link the mol-ecules into dimers with R(4) (4)(18) ring motifs. The crystal packing is further stabilized by C-H?O and weak C-H?? inter-actions.
Project description:The asymmetric unit of the title compound, C28H42N2O5·H2O, consists of one half of the organic mol-ecule and one half-mol-ecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hy-droxy-benzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57?(9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18?(10)°. The mol-ecular structure features two intra-molecular phenolic O-H?N hydrogen bonds with graph-set motif S(6). In the crystal, mol-ecules are connected via O-H?O hydrogen bonds into zigzag chains running along the a-axis direction.
Project description:The title compound, C16H20N2O2S2, crystallizes with two enanti-omers (A and B) in the asymmetric unit. The most noticeable difference between these two mol-ecules is the relative orientation of the benzo-thia-zole rings, with S-C-C-S torsion angles of -19.4?(2) (mol-ecule A) and 100.6?(1)° (mol-ecule B). The amide structure of the thia-zolidinone rings leads to inter-molecular hydrogen-bonded dimers of the R and S enanti-omers.
Project description:The asymmetric unit of the title compound, C(13)H(11)N(3)O(2), contains two mol-ecules with slightly different conformations: the dihedral angle between the aromatic rings is 13.01?(10)° in one mol-ecule and 14.05?(10)° in the other. Both mol-ecules feature short intra-molecular C-H?O contacts, which generate S(6) rings. In the crystal, both mol-ecules form inversion dimers linked by pairs of N-H?O hydrogen bonds, thereby generating R(2) (2)(16) rings.
Project description:The title unsymmetrical tetra-thia-fulvalene (TTF), C(7)H(2)N(2)S(7), contains fused 1,2,5-thia-diazole and 1,3-dithiole rings and is a component mol-ecule for conducting organic solids. The TTF mol-ecule is disordered crystallographically over two orientations related by an inversion center, where each site is half-occupied. The mol-ecule is almost planar with an r.m.s. deviation of 0.096?Å. In the crystal structure, mol-ecules are linked by short inter-molecular S?S inter-actions [3.47?(2), 3.507?(8) and 3.517?(13)?Å].