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Crystal structure of 2-bromo-3-di-methyl-amino-N,N,N',N',4-penta-methyl-4-(tri-methyl-sil-yloxy)pent-2-eneamidinium bromide.

ABSTRACT: The reaction of the ortho-amide 1,1,1-tris-(di-methyl-amino)-4-methyl-4-(tri-methyl-sil-yloxy)pent-2-yne with bromine in benzene, yields the title salt, C15H33BrN3OSi(+)·Br(-). The C-N bond lengths in the amidinium unit are 1.319 (6) and 1.333 (6) Å, indicating double-bond character, pointing towards charge delocalization within the NCN plane. The C-Br bond length of 1.926 (5) Å is characteristic for a C-Br single bond. Additionally, there is a bromine-bromine inter-action [3.229 (3) Å] present involving the anion and cation. In the crystal, weak C-H⋯Br inter-actions between the methyl H atoms of the cation and the bromide ions are present.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC4719979 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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

Crystal structure of ethyl 2-[(4-bromo-phen-yl)amino]-3,4-di-methyl-pent-3-enoate.

Project description:In the title compound, C15H20BrNO2, there are two independent mol-ecules (A and B) comprising the asymmetric unit and these adopt very similar conformations. In A, the dihedral angle between the CO2 and MeC=CMe2 groups is 80.7?(3)°, and these make dihedral angles of 3.5?(3) and 84.09?(16)°, respectively, with the bromo-benzene ring. The equivalent dihedral angles for mol-ecule B are 78.4?(3), 2.1?(3) and 78.37?(12)°, respectively. The most prominent inter-actions in the crystal packing are amine-N-H?O(carbon-yl) hydrogen bonds between the two independent mol-ecules, resulting in non-centrosymmetric ten-membered {?OC2NH}2 synthons. Statistical disorder is noted for each of the terminal methyl groups of the ethyl residues.

| S-EPMC4257164 | biostudies-literature

1-[(5-Bromo-pent-yloxy)meth-yl]pyrene.

Project description:In the title compound, C(22)H(21)BrO, other than the Br atom, the non-H atoms are approximately co-planar [maxium deviation = 0.178?(2)?Å] and the alk-oxy chain shows an all-anti conformation. A weak inter-molecular C-H?Br hydrogen bond contributes to the stabilization of the crystal structure.

| S-EPMC3120293 | biostudies-literature

Crystal structure of (1,3-di-tert-butyl-η(5)-cyclo-penta-dien-yl)tri-methyl-hafnium(IV).

Project description:The mol-ecule of the title organometallic hafnium(IV) com-pound, [Hf(CH3)3(C13H21)] or [HfMe3(η(5)-C5H3-1,3- (t) Bu2)], adopts the classical three-legged piano-stool geometry for mono-cyclo-penta-dienylhafnium(IV) derivatives with the three methyl groups bonded to the Hf(IV) atom at the legs. The C atoms of the two tert-butyl group bonded to the cyclo-penta-dienyl (Cp) ring are 0.132 (5) and 0.154 (6) Å above the Cp least-squares plane. There are no significant inter-molecular inter-actions present between the mol-ecules in the crystal structure.

| S-EPMC4420044 | biostudies-literature

Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide.

Project description:In the title crystals, C8H5Br2N, which are isomorphous, the steric bulk of the methyl group causes neighboring mol-ecules to become mutually inclined. This prevents the formation of planar or nearly planar sheets, which were observed in the tri-chloro and tri-bromo analogs. Instead of CN/NC⋯Br contacts, tetra-meric Br⋯Br contacts are observed. These contacts form tetra-gonally puckered sheets parallel to (001). The CN/NC and methyl groups are grouped at the peaks and troughs. Both mol-ecules lie across crystallographic mirror planes; thus, the methyl H atoms are disordered over two sets of sites with equal occupancy. The title nitrile is a redetermination. The refinement converged at R[F2 > 2σ(F2)] = 0.020, whereas the original determination [Gleason & Britton, (1976 ▸). Cryst. Struct. Commun.5, 229-232] had R = 0.112.

| S-EPMC5730251 | biostudies-literature

Crystal structure of (1S,3R,8R,9S,10R)-10-bromo-methyl-2,2-di-chloro-9,10-ep-oxy-3,7,7-tri-methyl-tri-cyclo-[6.4.0.0(1,3)]dodeca-ne.

Project description:The title compound, C16H23BrCl2O, was synthesized in three steps from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-heptene), which was isolated from the essential oil of the Atlas cedar (cedrus atlantica). The mol-ecule is built up from two fused six- and seven-membered rings, each linked to a three-membered ring. The six-membered ring has a screw-boat conformation, whereas the seven-membered ring displays a twist-boat conformation. The absolute structure was established unambiguously from anomalous dispersion effects.

| S-EPMC4420093 | biostudies-literature

Crystal structures of methyl 3,5-di-bromo-4-cyano-benzoate and methyl 3,5-di-bromo-4-iso-cyano-benzoate.

Project description:The title crystals, C9H5Br2NO2, are the first reported 2,6-dihalophenyl cyanide-isocyanide pair that have neither three- nor two-dimensional isomorphism. Both crystals contain contacts between the carbonyl O atom and a Br atom. In the crystal of the cyanide, R22(10) inversion dimers form based on C≡N⋯Br contacts, a common packing feature in this series of crystals. In the isocyanide, the corresponding N≡C⋯Br contacts are not observed. Instead, the iso-cyano C atom forms contacts with the meth-oxy C atom. RNC was refined as a two-component pseudo-merohedral twin.

| S-EPMC5947800 | biostudies-literature

Crystal structure of nitridobis(tri-methyl-silanolato)[1,1,1-trimethyl-N-(tri-methyl-sil-yl)silanaminato]molybdenum(VI).

Project description:In the title compound, [Mo(C6H18NSi2)(C3H9OSi)2N], the Mo(VI) cation is located on a mirror plane and is coordinated by a nitride anion, a 1,1,1-trimethyl-N-(tri-methyl-sil-yl)silanaminate anion and two tri-methyl-silanolate anions in a distorted tetra-hedral geometry; the N atom and two Si atoms of the 1,1,1-trimethyl-N-(tri-methyl-sil-yl)silanaminato anionic ligand are also located on the mirror plane. The Mo N bond length of 1.633?(6)?Å is much shorter than the Mo-N single-bond length of 1.934?(7)?Å. No hydrogen bonding is observed in the crystal structure.

| S-EPMC4719822 | biostudies-other

Crystal structure of 3-bromo-methyl-2-chloro-6-(di-bromo-meth-yl)quinoline.

Project description:In the title compound, C11H7Br3ClN, the quinoline ring system is approximately planar (r.m.s. = 0.011?Å). In the crystal, mol-ecules are linked by C-H?Br inter-actions forming chains along [10-1]. The chains are linked by C-H?? and ?-? inter-actions involving inversion-related pyridine rings [inter-centroid distance = 3.608?(4)?Å], forming sheets parallel to (10-1). Within the sheets, there are two significant short inter-actions involving a Br?Cl contact of 3.4904?(18)?Å and a Br?N contact of 3.187?(6)?Å, both of which are significantly shorter than the sum of their van der Waals radii.

| S-EPMC4420095 | biostudies-literature

(1S,3R,8R,11S)-11-Bromo-10-bromo-methyl-2,2-di-chloro-3,7,7-tri-methyl-tricyclo-[6.4.0.0(1,3)]dodec-9-ene.

Project description:The title compound, C16H22Br2Cl2, was synthesized from β-him-achalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-heptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The mol-ecule is built up from fused six- and seven-membered rings and an appended three-membered ring. The six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a chair conformation. The dihedral angle between the two best plane through each ring is 59.5 (2)°. No specific inter-molecular inter-actions were discerned in the crystal packing.

| S-EPMC3793778 | biostudies-literature

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