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Crystal structure of [2-(tri-ethyl-ammonio)-eth-yl][(2,4,6-triiso-propyl-phen-yl)sulfon-yl]amide tetra-hydrate.

ABSTRACT: The zwitterionic title compound, C23H42N2O2S·4H2O, crystallized as a tetrahydrate from a solution of N-[(2,4,6-triiso-propyl-phen-yl)sulfon-yl]aziridine in tri-ethyl-amine, diethyl ether and pentane in the presence of moist air. It is formed by a nucleophillic ring-opening that is assumed to be reversible. The mol-ecular structure shows a major disorder of the triiso-propyl-phenyl group over two equally occupied locations. An inter-esting feature is the uncommon hydrate structure, exhibiting a tape-like motif which can be classified as a transition of the one-dimensional T4(2)6(2) motif into the two-dimensional L4(6)5(7)6(8) motif.

SUBMITTER: Golz C

PROVIDER: S-EPMC4420053 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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Crystal structure of 1-[(2,4,6-triiso-propyl-phen-yl)sulfon-yl]aziridine.

Project description:The title compound, C17H27NO2S, exhibits a distorted geometry of the aromatic ring with elongated bonds at the ipso-C atom. The S atom deviates from the aromatic ring plane by 0.393 (4) Å. Similar to this, the adjacent isopropyl groups are bent out of the aromatic ring plane by -0.125 (4) and -0.154 (4) Å. Even the distant isopropyl group in para-position to the sulfonyl moiety shows a slight deviation from the ring plane of 0.111 (5) Å. These distortions, which are caused by the bulky substituents, can also be observed in related sulfonyl-aziridine structures.

| S-EPMC4518957 | biostudies-literature

rac-2-Phenyl-1-[(2,4,6-triiso-propyl-benzene)-sulfon-yl]aziridine.

Project description:In the title compound, C23H31NO2S, the geometry of the triiso-propyl-phenyl group is slightly distorted, with elongated C-C bonds at the ipso-C atom, and an S atom which deviates from the benzene ring plane by 0.228 (2) Å. This distortion is caused by the bulky substituents and, in comparison, an unbent geometry is observed in N-toluene-sulfonyl-aziridine [Zhu et al. (2006 ▶). Acta Cryst. E62, o1507-o1508]. π-π inter-actions between adjacent benzene rings [centroid-centroid distance = 3.7928 (11) Å] and are observed.

| S-EPMC3998314 | biostudies-literature

2,6-Bis[1-(2,4,6-tri-methyl-phenyl-imino)-eth-yl]pyridine.

Project description:In the title mol-ecule, C27H31N3, the imine C=N groups are orientated anti to the pyridine N atom, with N-C-C-N torsion angles of -164.91 (11) and -170.53 (10)°. In the crystal, mol-ecules are connected by weak C-H⋯N and C-H⋯π inter-actions parallel to the b axis.

| S-EPMC4029218 | biostudies-literature

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Project description:The title complex, [ZnBr(2)(C(13)H(20)N(2)O(2))], is a mononuclear zinc(II) compound derived from the zwitterionic form of the Schiff base (E)-2-eth-oxy-6-((3-(methyl-amino)propyl-imino)meth-yl)phenol. The Zn(II) atom is four-coordinated by the imine N and phenolate O atoms of the Schiff base ligand, and by two bromide ions, in a tetra-hedral coordination geometry. Adjacent mol-ecules are linked through inter-molecular N-H⋯O hydrogen bonds, forming chains running along the b axis.

| S-EPMC2961999 | biostudies-literature

Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-tri-yl)tripyridinium trichloride 2.5-hydrate.

Project description:The asymmetric unit of the title compound, C18H15N6 (3+)·3Cl(-)·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri-yl)tripyridinium cations. Both cations are approximately planar, the r.m.s. deviations of fitted non-H atoms being 0.045 and 0.051 Å. In the crystal, extensive O-H⋯Cl, O-H⋯O, N-H⋯Cl and N-H⋯O hydrogen bonds and weak C-H⋯Cl and C-H⋯O inter-actions link the organic cations, Cl(-) anions and water mol-ecules into a three-dimensional supra-molecular architecture. π-π stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578 (8) Å.

| S-EPMC4645061 | biostudies-literature

Hydro-nium bis-(tri-fluoro-methane-sulfon-yl)amide-18-crown-6 (1/1).

Project description:The structure of the title compound, H3O+·C2F6NO4S2 -·C12H24O6 or [H3O+·C12H24O6][N(SO2CF3)2 -], which is an ionic liquid with a melting point of 341-343 K, has been determined at 113 K. The asymmetric unit consists of two crystallographically independent 18-crown-6 mol-ecules, two hydro-nium ions and two bis-(tri-fluoro-methane-sulfon-yl)amide anions; each 18-crown-6 mol-ecule complexes with a hydro-nium ion. In one 18-crown-6 mol-ecule, a part of the ring exhibits conformational disorder over two sets of sites with an occupancy ratio of 0.533 (13):0.467 (13). One hydro-nium ion is complexed with the ordered 18-crown-6 mol-ecule via O-H⋯O hydrogen bonds with H2OH⋯OC distances of 1.90 (6)-2.19 (7) Å, and the other hydro-nium ion with the disordered crown mol-ecule with distances of 1.85 (6)-2.36 (6) Å. The hydro-nium ions are also linked to the anions via O-H⋯F hydrogen bonds. The crystal studied was found to be a racemic twin with a component ratio of 0.55 (13):0.45 (13).

| S-EPMC9462190 | biostudies-literature

Crystal structures of 2-bromo-1,1,1,3,3,3-hexa-methyl-2-(tri-methyl-sil-yl)tris-ilane and 2-bromo-1,1,1,3,3,3-hexa-isopropyl-2-(triiso-propyl-sil-yl)tri-silane.

Project description:The synthesis and crystal structures of two tris-(tri-alkyl-sil-yl)silyl bromide compounds, C9H27BrSi4 (I, HypSiBr) and C27H63BrSi4 (II, TipSiBr), are described. Compound I was prepared in 85% yield by free-radical bromination of 1,1,1,3,3,3-hexa-methyl-2-(tri-methyl-sil-yl)tris-ilane using bromo-butane and 2,2'-azobis(2-methyl-propio-nitrile) as a radical initiator at 333 K. The mol-ecule possesses threefold rotational symmetry, with the central Si atom and the Br atom being located on the threefold rotation axis. The Si-Br bond distance is 2.2990 (12) Å and the Si-Si bond lengths are 2.3477 (8) Å. The Br-Si-Si bond angles are 104.83 (3)° and the Si-Si-Si bond angles are 113.69 (2)°, reflecting the steric hindrance inherent in the three tri-methyl-silyl groups attached to the central Si atom. Compound II was prepared in 55% yield by free-radical bromination of 1,1,1,3,3,3-hexa-isopropyl-2-(triiso-propyl-sil-yl)tris-ilane using N-bromo-succinimide and 2,2'-azobis(2-methyl-propio-nitrile) as a radical initiator at 353 K. Here the Si-Br bond length is 2.3185 (7) Å and the Si-Si bond lengths range from 2.443 (1) to 2.4628 (9) Å. The Br-Si-Si bond angles range from 98.44 (3) to 103.77 (3)°, indicating steric hindrance between the three triiso-propyl-silyl groups.

| S-EPMC6072994 | biostudies-literature

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Project description:The title compound, C(2)H(8)NO(3)P, crystallizes in its zwitterionic form H(3)N(+)CH(CH(3))PO(O(-))(OH). In the crystal, the molecules are linked by N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3008088 | biostudies-literature

N-[2-(Phenyl-sulfon-yl)eth-yl]benzyl-amine.

Project description:The title compound, C(15)H(17)NO(2)S, exhibits intra-molecular hydrogen bonding between the amine H atom and a sulfonyl O atom. The conformation of the mol-ecule is described by the four PhCH(2)-NH-CH(2)-CH(2)-SO(2)Ph torsion angles of 79.6?(2), -166.21?(14), -70.29?(17) and -58.93?(13)°.

| S-EPMC3470312 | biostudies-literature

Bis(2,4,6-tri-amino-pyrimidin-1-ium) sulfate penta-hydrate.

Project description:The asymmetric unit of the title salt, 2C4H8N5 (+)·SO4 (2-)·5H2O, contains four 2,4,6-tri-amino-pyrimidinium (TAPH(+)) cations, two sulfate anions and ten lattice water mol-ecules. Each two of the four TAPH(+) cations form dimers via N-H?N hydrogen bonds between the amino groups and the unprotonated pyrimidine N atoms [graph-set motif R 2 (2)(8)]. The (TAPH(+))2 dimers, in turn, form slightly offset infinite ?-? stacks parallel to [010], with centroid-centroid distances between pyrimidine rings of 3.5128?(15) and 3.6288?(16)?Å. Other amino H atoms, as well as the pyrimidinium N-H groups, are hydrogen-bonded to sulfate and lattice water O atoms. The SO4 (2-) anions and water mol-ecules are inter-connected with each other via O-H?O hydrogen bonds. The combination of hydrogen-bonding inter-actions and ?-? stacking leads to the formation of a three-dimensional network with alternating columns of TAPH(+) cations and channels filled with sulfate anions and water mol-ecules. One of the sulfate anions shows a minor disorder by a ca 37° rotation around one of the S-O bonds [occupancy ratio of the two sets of sites 0.927?(3):0.073?(3)]. One water mol-ecule is disordered over two mutually exclusive positions with an occupancy ratio of 0.64?(7):0.36?(7).

| S-EPMC3793762 | biostudies-literature

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