Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 26-(4-methyl-phen-yl)-8,11,14,17-tetra-oxa-28-aza-tetra-cyclo[22.3.1.0(2,7).0(18,23)]hexa-cosa-2,4,6,18(23),19,21,24(1),25,27-nona-ene.

ABSTRACT: The title compound, C30H29NO4, is a tetra-cyclic system containing a 4-aryl-pyridine fragment, two benzene rings and an aza-17-crown-5 ether moiety, in a bowl-like arrangement. The pyridine ring is inclined to the 4-methyl-phenyl ring by 26.64?(6)°, and by 57.43?(6) and 56.81?(6)° to the benzene rings. The benzene rings are inclined to one another by 88.32?(6)°. In the crystal, mol-ecules are linked by pairs of C-H?N hydrogen bonds, forming inversion dimers with an R 2 (2)(14) ring motif. The dimers are linked via a number of C-H?? inter-actions, forming a three-dimensional architecture.

SUBMITTER: Tran TT

PROVIDER: S-EPMC4908512 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 26-(4-methyl-phen-yl)-8,11,14,17-tetra-oxa-28-aza-tetra-cyclo[22.3.1.0(2,7).0(18,23)]hexa-cosa-2,4,6,18(23),19,21,24(1),25,27-nona-ene.

Tran T Thanh Van TT Anh Le Tuan le T Nguyen Hung Huy HH Truong Hong Hieu HH Soldatenkov Anatoly T AT

Acta crystallographica. Section E, Crystallographic communications 20160412 Pt 5

The title compound, C30H29NO4, is a tetra-cyclic system containing a 4-aryl-pyridine fragment, two benzene rings and an aza-17-crown-5 ether moiety, in a bowl-like arrangement. The pyridine ring is inclined to the 4-methyl-phenyl ring by 26.64 (6)°, and by 57.43 (6) and 56.81 (6)° to the benzene rings. The benzene rings are inclined to one another by 88.32 (6)°. In the crystal, mol-ecules are linked by pairs of C-H⋯N hydrogen bonds, forming inversion dimers with an R 2 (2)(14) ring motif. The di ...[more]

PMID: 27308014

Similar Datasets

8,15-Dioxa-10,13-di-aza-tetra-cyclo-[14.4.0.0(2,7).0(9,14)]icosa-1(16),2,4,6,9(14),10,12,17,19-nona-ene.

Project description:The asymmetric unit of the title compound, C16H10N2O2, contains one half-mol-ecule, the complete mol-ecule being generated by twofold rotation symmetry. The plane of the pyrazine ring forms a dihedral angle of 64.87?(6)° with that of the benzene ring, and the planes of the two benzene rings are inclined to one another by 54.20?(6)°. The O atom deviates from the plane of the benzene ring by 0.1549?(8)?Å. There are no significant inter-molecular inter-actions in the crystal.

| S-EPMC3648330 | biostudies-literature

2,5,11,14-Tetra-oxa-8-aza-dispiro-[13.4.0]nona-deca-15,17,19-triene.

Project description:The title compound, C(14)H(21)NO(4), has been synthesized from o-dihydroxy-benzene by a three-step reaction. There are two chemically equal but crystallographically independent mol-ecules in the asymmetric unit. The crystal packing is governed by C-H?O hydrogen bonds and C-H?? inter-actions, forming an infinite network.

| S-EPMC2979120 | biostudies-literature

Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triaza-penta-cyclo-[19.7.1.0(2,7).0(15,20).0(22,27)]nona-cosa-2,4,6,15(20),16,18,21,26-octa-ene-26-carboxyl-ate.

Project description:The title compound, C33H35N3O5, is the product of the multicomponent condensation of 1-benzyl-4-eth-oxy-carbonyl-piperidin-3-one with 1,5-bis-(2-formyl-phen-oxy)-3-oxapentane and ammonium acetate. The mol-ecule comprises a penta-cyclic system containing the aza-14-crown-4-ether macrocycle, tetra-hydro-pyrimidine, tetra-hydro-pyridine and two benzene rings. The aza-14-crown-4-ether ring adopts a bowl conformation with a dihedral angle of 62.37 (5)° between the benzene rings. The tetra-hydro-pyrimidine ring has an envelope conformation with the chiral C atom as the flap, whereas the tetra-hydro-pyridine ring adopts a distorted chair conformation. Two amino groups are involved in intra-molecular N-H⋯O hydrogen bonds. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the ab plane.

| S-EPMC3629615 | biostudies-literature

8,11,24-Trioxa-21-thia-19-aza-penta-cyclo-[16.6.0.0(2,7).0(12,17).0(19,23)]tetra-cosa-2(7),3,5,12,14,16-hexa-ene.

Project description:In the title compound, C19H19NO3S, the thia-zole and oxazolidine rings each adopt an envelope conformation, with the S and O atoms as the respective flap atoms. The thia-zole and oxazolidine rings (all atoms) make a dihedral angle of 66.39 (11)° while the phenyl rings subtend a dihedral angle of 22.71 (10)°.

| S-EPMC3685055 | biostudies-literature

4'-Methyl-14',19'-dioxa-4'-aza-spiro-[acenaphthyl-ene-1,5'-tetra-cyclo-[18.4.0.0(2,6).0(8,13)]tetra-cosa-ne]-1'(24'),8',10',12',20',22'-hexa-ene-2,7'(1H)-dione.

Project description:In the title compound, C33H29NO4, the acenaphthyl-ene ring system is essentially planar (r.m.s. deviation = 0.0290 Å). The pyrrolidine ring adopts a C-envelope conformation with a C atom displaced by 0.671 (2) Å from the mean-plane formed by the remaining ring atoms. The pyrrolidine ring is fused to acenaphthyl-ene ring system making a dihedral angle of 88.0 (7)°. In the crystal, mol-ecules are linked into R(2)2(9) dimers via C-H⋯N and C-H⋯O hydrogen bonds. Two C atoms act as donors to the same O atom acceptor, resulting in the formation of R(2)1(7) ring motifs. These two motifs combine to form hydrogen-bonded sheets running along the a- and b-axis directions.

| S-EPMC3588946 | biostudies-literature

Ethyl 8,13-dioxa-21-aza-penta-cyclo-[18.5.1.0(2,7).0(14,19).0(21,25)]hexa-cosa-2(7),3,5,14,16,18-hexa-ene-26-carboxyl-ate.

Project description:In the title compound, C26H31NO4, the five-membered rings of the central pyrrolizine system adopt N-envelope conformations. The ethyl acetate group adopts an extended conformation. The dihedral angle between the benzene rings is 36.6?(1)°. In the crystal, C-H?O hydrogen bonds form a zigzag chain running along the b-axis directions. The crystal structure is futher consolidated by C-H?? inter-actions.

| S-EPMC3588371 | biostudies-other

4'-Methyl-1H-14',19'-dioxa-4'-aza-spiro-[indole-3,5'-tetra-cyclo-[18.4.0.0(2,6).0(8,13)]tetra-cosa-ne]-1'(24'),8',10',12',20',22'-hexa-ene-2,7'(3H)-dione.

Project description:In the title compound, C29H28N2O4, the indoline ring system is essentially planar, with a maximum deviation of 0.027 (2) Å; the carbonyl O atom lies 0.102 (1) Å out of the least-squares plane of the indole ring. The pyrrolidine ring adopts a C-envelope conformation, with a C atom displaced by 0.643 (2) Å from the mean plane formed by the remaining ring atoms. The pyrrolidine ring makes a dihedral angle of 86.1 (8)° with the indoline ring system. In the crystal, N-H⋯O hydrogen bonds result in the formation of cyclic centrosymmetric dimers [R2(2)(8)]. C-H⋯π inter-actions also occur, leading to a chain along the b-axis direction. There is a rather weak π-π electron inter-action between the pyrrazole and benzene rings, with a centroid-centroid distance of 3.765 (1) Å.

| S-EPMC3588945 | biostudies-literature

8,13,26-Trioxa-23-thia-21-aza-penta-cyclo-[18.6.0.0(2,7).0(14,19).0(21,25)]hexa-cosa-2(7),3,5,14,16,18-hexa-ene.

Project description:In the title compound, C21H23NO3S, both the thia-zole and oxazolidine rings adopt twist conformations. The mean plane of the thia-zole ring makes a dihedral angle of 61.02 (7)° with the oxazolidine ring mean plane, and dihedral angles of 22.72 (6) and 75.07 (6)° with the benzene rings. The benzene rings are almost perpendicular to one another, making a dihedral angle of 89.14 (6)°. There are bifurcated intra-molecular C-H⋯O hydrogen bonds in the mol-ecular structure. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, forming chains propagating along [100].

| S-EPMC3685049 | biostudies-literature

10,16-Dichloro-6,20-dioxa-3,23-diaza-tetra-cyclo-[23.3.1.0.0]nona-cosa-1(29),7,9,11,14(19),15,17,25,27-nona-ene-4,22-dione methanol monosolvate.

Project description:In the title compound, C(25)H(22)Cl(2)N(2)O(4)·CH(3)OH, the macrocyclic mol-ecule adopts a slightly distorted C(2)-symmetric conformation. The macrocyclic mol-ecules are linked via N-H?O hydrogen bonds between the amide groups into chains extending along the [010] direction. The methanol mol-ecules bridge these chains via N-H?O and O-H?O hydrogen bonds with the formation of a two-dimensional polymeric structure parallel to (001). The methanol mol-ecule is disordered over two positions with the occupancy ratio of 9:1. The disorder of the solvent molecule is caused by weak intermolecular C-H?Cl hydrogen bonding.

| S-EPMC3297870 | biostudies-other

Crystal structure of (1RS,21SR,22RS,24SR)-28-oxo-24-propyl-8,11,14-trioxa-24,27-di-aza-penta-cyclo[19.5.1.1(22,26).0(2,7).0(15,20)]octa-cosa-2,4,6,15(20),16,18-hexa-ene acetic acid monosolvate.

Project description:The title compound, C26H32N2O4(M)·C2H4O2, (I), is the product of the Petrenko-Kritchenko condensation of N-propyl-piperidinone with 1,5-bis-(2-formyl-phen-oxy)-3-oxa-pentane and ammonium acetate. In M, the aza-14-crown-3-ether ring adopts a bowl conformation, with the configuration of the C-O-C-C -O-C-C-O-C polyether chain being t-g ((-))-t-t-g ((+))-t (t = trans, 180°; g = gauche, ±60°). The dihedral angle between the planes of the benzene rings fused to the aza-14-crown-4-ether moiety is 62.75?(5)°. The central piperidinone ring has a boat conformation, whereas the terminal piperidinone ring adopts a chair conformation. The boat conformation of the central piperidinone ring is supported by the bifurcated intra-molecular N-H?O hydrogen bond. In the crystal, each solvent mol-ecule is linked to mol-ecule M via strong O-H?N hydrogen bonding, forming hydrogen-bonded pairs of mol-ecules, which further inter-act through weak C-H?O hydrogen bonds, forming layers parallel to the ac plane.

| S-EPMC4908554 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data