ABSTRACT
In the title compound, C(6)H(7)ClN(+)·Br(-), the amino N atom is protonated. All non-H atoms of the cation are essentially coplanar [r.m.s. deviation = 0.004â (3)â Å]. In the crystal, N-Hâ¯Br hydrogen bonds connect the ions, forming a ribbon-like structure propagating along [010].
ABSTRACT
In the title molecular salt, C(6)H(7)ClN(+)·C(3)H(3)O(4) (-), the components are linked by N-Hâ¯O and O-Hâ¯O hydrogen bonds, leading to a two-dimensional network parallel to the bc plane. Weak C-Hâ¯O inter-actions are also observed.
ABSTRACT
In the title compound, C(8)H(9)NO, the amide group makes a dihedral of 32.35â (1)° with the benzene ring. In the crystal, pairs of strong N-Hâ¯O hydrogen bonds link the mol-ecules into inversion dimers. Weak C-Hâ¯O inter-actions further connect the mol-ecules into chains along the a axis.
ABSTRACT
In the title compound, [BaCl(C(12)H(24)O(6))(H(2)O)(3)]Cl, the Ba(II) atom, the coordinating and free Cl(-) anions, one coordinating water mol-ecule and two O atoms of an 18-crown-6 mol-ecule lie on a mirror plane. The environment of the ten-coordinate Ba(2+) ion is defined by one Cl atom, three water mol-ecules and six O atoms from the macrocyclic ether. The macrocycle adopts a conformation with an approximate D(3d) symmetry. In the crystal, O-Hâ¯Cl hydrogen bonds link the complex cations and Cl(-) anions into a two-dimensional network parallel to (010). An intra-molecular O-Hâ¯Cl hydrogen bond is also present.
ABSTRACT
In the title compound, C(6)H(7)ClN(+)·BF(4) (-)·C(12)H(24)O(6), the complete cation is generated by crystallographic mirror symmetry, with two C atoms and the N and Cl atoms lying on the mirror plane. The complete crown ether is also generated by mirror symmetry, as is the anion (in which the B and two F atoms lie on the mirror plane). The -NH(3) (+) group of the cation inserts into the crown-ether ring and forms bifurcated N-Hâ¯(O,O) hydrogen bonds. The H atoms of the -NH(3) (+) group were modelled as disordered across the mirror plane.
ABSTRACT
In the title compound, C(3)H(12)N(2) (2+)·2ClO(4) (-)·2C(12)H(24)O(6), the central C atom of the propane-1,3-diammonium cation is located on a twofold rotation axis and the two terminal -NH(3) groups insert into the crown rings through N-Hâ¯O hydrogen bonding, resulting in the formation of a 1:2 supra-molecular [(C(3)H(12)N(2))·(C(12)H(24)O(6))(2)](+) complex. The perchlorate anion links with the supra-molecular complex via weak C-Hâ¯O hydrogen bonding.
ABSTRACT
In the title compound, C(3)H(12)N(2) (2+)·2BF(4) (-)·2C(12)H(24)O(6), the central C atom of the propane-1,3-diammonium cation lies on a crystallographic twofold rotation axis. The terminal NH(3) (+) groups insert into the crown rings through strong N-Hâ¯O hydrogen-bonding inter-actions, resulting in the formation of a 1:2 supra-molecular [(C(3)H(12)N(2))·(C(12)H(24)O(6))(2)](2+) complex. The anions are linked to the supra-molecular complexes via weak C-Hâ¯F hydrogen bonds. The F atoms of the anion are disordered over two orientations with site occupancies of 0.5.
ABSTRACT
The biological toxicity of uranyl ion (UO (2) (2+) ) lies in interacting with proteins and disrupting their native functions. The structural and functional consequences of UO (2) (2+) interacting with cytochrome b (5) (cyt b (5)), a small membrane heme protein, and its heme axial ligand His39Ser variant, cyt b (5) H39S, were investigated both experimentally and theoretically. In experiments, although cyt b (5) was only slightly affected, UO (2) (2+) binding to cyt b (5) H39S with a K (D) of 2.5 µM resulted in obvious alteration of the heme active site, and led to a decrease in peroxidase activity. Theoretically, molecular simulation proposed a uranyl ion binding site for cyt b (5) at surface residues of Glu37 and Glu43, revealing both coordination and hydrogen bonding interactions. The information gained in this study provides insights into the mechanism of uranyl toxicity toward membrane protein at an atomic level.
Subject(s)
Cytochromes b5/chemistry , Cytochromes b5/genetics , Uranium/chemistry , Binding Sites , Catalytic Domain , Genetic Variation , Heme , Hydrogen Bonding , Ions , Kinetics , Models, Molecular , Mutation, Missense , Protein Binding , Uranium/toxicityABSTRACT
The title compound, C(22)H(20)N(2)O(2), was synthesized via a multicomponent reaction using naphthalen-2-ol, morpholine and 4-formyl-benzonitrile. The dihedral angle between the naphthalene ring system and the benzene ring is 81.25â (10)°. The morpholine ring adopts a chair conformation. The mol-ecular conformation is stabilized by intra-molecular O-Hâ¯N and C-Hâ¯O hydrogen bonds. In the crystal, inter-molecular C-Hâ¯N hydrogen bonds link mol-ecules into helical chains running parallel to the c axis.
ABSTRACT
The reaction of 4-bromo-3-methyl-anilinium perchlorate and 18-crown-6 in methanol solution yielded the title compound, C(7)H(9)BrN(+)·ClO(4) (-)·C(12)H(24)O(6). The protonated 4-bromo-3-methyl-amine unit contains one -NH(3) (+) substituent, resulting in a 1:1 supra-molecular rotator-stator structure, (C(7)H(9)Br-NH(3) (+))(18-crown-6), through three bifurcated N-Hâ¯(O,O) hydrogen bonds between the ammonium group of the cation and the O atoms of the crown ether mol-ecule.
ABSTRACT
In the title compound, C(6)H(7)IN(+)·ClO(4) (-)·C(12)H(24)O(6), the proton-ated 4-iodo-anilinium cation inter-acts with the 18-crown-6 through three N-Hâ¯O hydrogen bonds, forming a rotator-stator-like structure. The cation, anion and 18-crown-6 mol-ecule all have crystallographically imposed mirror symmetry.
ABSTRACT
The structure of the title compound [systematic name: bis(adamantan-1-aminium) tetrachloridozincate(II)-1,4,7,10,13,16-hexaoxacyclooctadecane-water (1/1/1)], (C(10)H(18)N)(2)[ZnCl(4)] x C(12)H(24)O(6) x H(2)O, consists of supramolecular rotator-stator assemblies and ribbons of hydrogen bonds parallel to [010]. The assemblies are composed of one protonated adamantan-1-aminium cation and one crown ether molecule (1,4,7,10,13,16-hexaoxacyclooctadecane) to give an overall [(C(10)H(18)N)(18-crown-6)](+) cation. The -NH(3)(+) group of the cation nests in the crown and links to the crown-ether O atoms through N-H...O hydrogen bonds. The 18-crown-6 ring adopts a pseudo-C(3v) conformation. The second adamantan-1-aminium forms part of ribbons of adamantan-1-aminium-water-tetrachloridozincate units which are interconnected by O-H...Cl, N-H...O and N-H...Cl hydrogen bonds via three different continuous rings with R(5)(4)(12), R(4)(3)(10) and R(3)(3)(8) motifs.
ABSTRACT
The reaction of propane-1,3-diamine hydrochloride, 18-crown-6 and zinc(II) chloride in methanol solution yields the title complex salt [systematic name: propane-1,3-diaminium tetrachloridozincate(II)-1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)], (C(3)H(12)N(2))[ZnCl(4)] x C(12)H(24)O(6), with an unusual supramolecular structure. The diprotonated propane-1,3-diaminium cation forms an unexpected 1:1 supramolecular rotator-stator complex with the crown ether, viz. [C(3)H(12)N(2)(18-crown-6)](2+), in which one of the -NH(3)(+) substituents nests in the crown and interacts through N-H...O hydrogen bonding. The other -NH(3)(+) group interacts with the [ZnCl(4)](2-) anion via N-H...Cl hydrogen bonding, forming cation-crown-anion ribbons parallel to [010].
ABSTRACT
The crystal structure of the title compound, (C(6)H(7)FN)(2)[CuCl(4)], consists of parallel two-dimensional perovskite-type layers of corner-sharing CuCl(6) octa-hedra. These are bonded together via N-Hâ¯Cl hydrogen bonds from the 4-fluoro-anilinium chains, which are almost perpendicular to the layers. The CuCl(4) dianions have two short Cu-Cl bonds [2.2657â (15) and 2.2884â (13)â Å] and two longer bonds [2.8868â (15)â Å], giving highly Jahn-Teller-distorted CuCl(6) octa-hedra. The Cu atoms are situated on crystallographic centers of inversion.
ABSTRACT
There are two independent mol-ecules in the asymmetric unit of the title compound, C(21)H(21)NO(2), which was synthesized by the one-pot reaction of 2-naphthol, morpholine and benzaldehyde. The dihedral angles between the naphthalene ring systems and the benzene rings are 84.03â (7) and 75.76â (8)° in the two mol-ecules and an intra-molecular O-Hâ¯N hydrogen bond occurs in each independent mol-ecule.
ABSTRACT
In the title melaminium salt, 2,4,6-triamino-1,3,5-triazin-1-ium iodide monohydrate, C(3)H(7)N(6) (+)·I(-)·H(2)O, the components are linked via N-Hâ¯O, N-Hâ¯N, O-Hâ¯I and N-Hâ¯I hydrogen bonds. All of the H atoms of the melaminium cation are involved in hydrogen bonds. The melaminium cations are inter-connected by four N-Hâ¯N hydrogen bonds, forming ribbons along [111]. The water mol-ecules connected by N-Hâ¯O hydrogen bonds also form part of these ribbons. The ribbons are inter-connected by other hydrogen bonds (O-Hâ¯I and N-Hâ¯I), as well as by π-π inter-actions [centroid-centroid distance = 3.6597â (17)â Å].
ABSTRACT
In the title hydrated salt, 2,4,6-triamino-1,3,5-triazin-1-ium perchlorate monohydrate, C(3)H(7)N(6) (+)·ClO(4) (-)·H(2)O, the constituents are linked via hydrogen bonds of the O-Hâ¯O, N-Hâ¯O, N-Hâ¯N and N-Hâ¯Cl types. All the H atoms of the melaminium cation are involved in the hydrogen bonds. The melaminium residues are inter-connected by four N-Hâ¯N hydrogen bonds, forming chains parallel to (111). The ribbons are inter-connected by other hydrogen bonds as well as by π-π inter-actions [centroid-centroid distance = 3.8097â (7)â Å].
ABSTRACT
In the title compound, C(7)H(10)N(+)·BF(4) (-)·C(12)H(24)O(6), the proton-ated 4-methyl-anilinium cation inter-acts with 18-crown-6 forming a rotator-stator structure, (C(6)H(4)CH(3)NH(3) (+))(18-crown-6), through three bifurcated N-Hâ¯(O,O) hydrogen bonds between the ammonium groups of the cations (-NH(3)) and the O atoms of the crown ether mol-ecule. The BF(4) (-) anions, the methyl group and the protonated -NH(3) groups of the 4-methylanilinium lie on a dual axis of rotation. The 18-crown-6 unit is perpendicular to the dual axis of rotation and the mirror plane which contains the dual axis of rotation. The benzene ring of 4-methylanilinium is perpendicular to the mirror plane and parallel to the dual axis.
ABSTRACT
The reaction of dimethyl-amine hydro-chloride, 18-crown-6 and ferric chloride in ethanol yields the title compound, (C(2)H(8)N)[FeCl(4)]·C(12)H(24)O(6), which exhibits an unusual supramolecular structure. The protonated dimethyl-amine contains one NH(2) (+) group, resulting in a 1:1 supra-molecular rotator-stator structure (CH(3)-NH(2) (+)-CH(3))(18-crown-6), through N-Hâ¯O hydrogen-bonding inter-actions between the ammonium group of the cation and the O atoms of the crown ether. In the crystal, all three components lie on a common crystallographic mirror plane normal to [010].
ABSTRACT
The reaction of 4-fluoro-aniline hydro-chloride, 18-crown-6 and ferric chloride in methano-lic solution yields the title compound, (C(6)H(7)FN)[FeCl(4)]·C(12)H(24)O(6), which has an unusual supramolecular structure. N-Hâ¯O hydrogen-bonding inter-actions between the NH(3) (+) substituents of the 4-fluoro-anilinium cations and the O atoms of the crown ether mol-ecules result in a rotator-stator-like structure.
