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Crystal structure of 3,5-bis-(4-chloro-phen-yl)-1-propyl-1,3,5-tri-aza-cyclo-hexane.

ABSTRACT: In the title mol-ecule, C18H21Cl2N3, the tri-aza-cyclo-hexane ring adopts a chair conformation with both 4-chloro-phenyl substituents in axial positions and the propyl group in an equatorial site. The dihedral angle between the planes of the benzene rings is 49.5?(1)°. In the crystal, mol-ecules are arranged in a head-to-tail fashion, forming columns along [010], and pairs of weak C-H?? inter-actions form inversion dimers between columns.

SUBMITTER: Lefrada L

PROVIDER: S-EPMC4186157 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 3,5-bis-(4-chloro-phen-yl)-1-propyl-1,3,5-tri-aza-cyclo-hexane.

Lefrada Leila L Bouchemma Ahcene A Bouacida Sofiane S Claiser Nicolas N Souhassou Mohamed M

Acta crystallographica. Section E, Structure reports online 20140830 Pt 9

In the title mol-ecule, C18H21Cl2N3, the tri-aza-cyclo-hexane ring adopts a chair conformation with both 4-chloro-phenyl substituents in axial positions and the propyl group in an equatorial site. The dihedral angle between the planes of the benzene rings is 49.5 (1)°. In the crystal, mol-ecules are arranged in a head-to-tail fashion, forming columns along [010], and pairs of weak C-H⋯π inter-actions form inversion dimers between columns. ...[more]

PMID: 25309226

Similar Datasets

Crystal structure of 1,7,8,9-tetra-chloro-4-(3,5-di-chloro-benz-yl)-10,10-dimeth-oxy-4-aza-tri-cyclo-[5.2.1.0(2,6)]dec-8-ene-3,5-dione.

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| S-EPMC4331899 | biostudies-literature

Crystal structure of [1-(2,6-diiso-propyl-phen-yl)-2,4-bis-(di-methyl-amino)-5-tri-methyl-silyl-1,3,5-tri-aza-penta-dienyl-κ(2) N (1),N (5)](tri-phenyl-phosphane-κP)copper(I).

Project description:The title complex, [Cu(C21H38N5Si)(C18H15P)], was obtained from the one-pot reaction between (Dipp)N(Li)SiMe3 (Dipp = 2,6-diiso-propyl-phen-yl), Me2NCN, CuCl and PPh3. The Cu(I) atom has a distorted trigonal-planar coordination sphere. The tri-aza-penta-dienyl ligand acts as a κ(2)-donor. The N-Cu-N bond angle is 95.88 (14)°. In the tri-aza-penta-dienyl fragment, the C-N bond lengths are in the range 1.328 (5)-1.349 (5) Å, which indicates delocalization of the π-electrons in the NCNCN system.

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Structural, Hirshfeld surface and three-dimensional inter-action-energy studies of 1,3,5-triethyl 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate.

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Tris(cis-2-hy-droxy-cyclo-hexane-1,3,5-tri-aminium) hydrogen sulfate octa-chloride dihydrate.

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Crystal structure of 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine 2-oxide.

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(3E,5E)-3,5-Bis(2-chloro-benzyl-idene)-1-propyl-piperidin-4-one.

Project description:The title compound, C22H21Cl2NO, is a derivative of mono-carbonyl analogues of curcumin (MACs). The mol-ecule has an E conformation for each of the olefinic bonds. The 1-propyl-piperidin-4-one ring has a distorted chair conformation with the ring N and the C and O atoms of the carbonyl group deviating from the mean plane of the remaining four ring C atoms by 0.682?(2), -0.134?(3) and -0.340?(4)?Å, respectively. The dihedral angle between the benzene rings is 26.5?(1)°. In the crystal, mol-ecules are connected by weak C-H?O and C-H?? inter-actions.

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N-(4-Chloro-phen-yl)-4-meth-oxy-3-(propanamido)-benzamide cyclo-hexane hemisolvate.

Project description:The title compound, C(17)H(17)ClN(2)O(3)·0.5C(6)H(12), was prepared by the condensation reaction of 4-meth-oxy-3-(propanamido)-benzoic acid with 4-chloro-aniline. The Cl atom, the propionyl CH(3) group and the cyclo-hexyl CH(2) group are disordered over two sets of sites of equal occupancy in both mol-ecules. The cyclo-hexane solvent mol-ecule is disordered over two orientations which were modelled with relative occupancies of 0.484 (4) and 0.516 (4). In the crystal, there are a number of N-H⋯O hydrogen bonds, forming layers perpendicular to (001).

| S-EPMC3344590 | biostudies-literature

Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD)-4-chloro-3,5-di-methyl-phenol (1/1).

Project description:In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the mol-ecules are linked by inter-molecular O-H⋯N hydrogen bonds, forming a D motif. The aza-adamantane structure in (I) is slightly distorted, with N-CH2-CH2-N torsion angles of 10.4 (3) and -9.0 (3)°. These values differ slightly from the corresponding torsion angles in the free aminal cage (0.0°) and in related co-crystalline adducts, which are not far from a planar geometry and consistent with a D 2d mol-ecular symmetry in the tetra-aza-tri-cyclo structure. The structures also differ in that there is a slight elongation of the N-C bond lengths about the N atom that accepts the hydrogen bond in (I) compared with the other N-C bond lengths. In the crystal, the two mol-ecules are not only linked by a classical O-H⋯N hydrogen bond but are further connected by weak C-H⋯π inter-actions, forming a two-dimensional supra-molecular network parallel to the bc plane.

| S-EPMC4518940 | biostudies-literature

Bis(2,4,6-tri-amino-1,3,5-triazin-1-ium) 2-[bis-(carboxyl-atometh-yl)aza-nium-yl]acetate trihydrate.

Project description:The title compound, 2C3H7N6 (+)·C6H7NO6 (2-)·3H2O, was obtained by mixing melamine and nitrilo-tri-acetic acid in aqueous solution. There is proton transfer from the nitrilo-triacteic acid to melamine to produce two melaminium cations and an inter-nal proton transfer to generate the [HN(CH2COO)](2-) zwitterion. The melaminium cations are arranged in hydrogen-bonded tapes formed by N-H?N inter-actions. These tapes extend parallel to the [010] direction and are stacked parallel to the a axis at a mean separation of 3.3559?(11)?Å. Between these tapes lie the anions and lattice water mol-ecules. Further O-H?O and N-H?O hydrogen bonds exist between the water mol-ecules, the anions, and the melaminium cations, generating a three-dimensional array. The crystal examined was found to be twinned by a twofold rotation about the direct lattice direction [100]. The two twin components were present in the ratio 0.5918:0.4082?(14).

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(E,E,E)-1,6-Bis(4-chloro-phen-yl)hexa-1,3,5-triene.

Project description:The title mol-ecule, C18H14Cl2, lies about an inversion centre. The hexa-triene chain is planar with a maximum deviation of 0.0001?(17)?Å. The torsion angle of the single bond between the chain and the benzene ring is -168.49?(17)°. In the crystal, the shortest inter-molecular distance between the Cl atoms is 4.0785?(11)?Å.

| S-EPMC3648235 | biostudies-literature

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