Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Methyl-1,3-bis-(3,4-methyl-enedioxy-benz-yl)-2-(3,4-methyl-enedioxy-phen-yl)imidazolidine.

ABSTRACT: In the title compound, C(27)H(26)N(2)O(6), the imidazolidine ring adopts an envelope conformation. The methyl group on the imidazolidine ring is disordered over two positions with occupancies of 0.517?(11) and 0.483?(11), and the 3,4-methyl-enedioxy-phenyl at the 3-position of imidazolidine ring is also disordered over two positions with occupancies of 0.60?(2) and 0.40?(2).

SUBMITTER: Yang SP

PROVIDER: S-EPMC2971787 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Methyl-1,3-bis-(3,4-methyl-enedioxy-benz-yl)-2-(3,4-methyl-enedioxy-phen-yl)imidazolidine.

Yang Shu-Ping SP Han Li-Jun LJ Wen Ai-Ping AP Wang Da-Qi DQ

Acta crystallographica. Section E, Structure reports online 20091111 Pt 12

In the title compound, C(27)H(26)N(2)O(6), the imidazolidine ring adopts an envelope conformation. The methyl group on the imidazolidine ring is disordered over two positions with occupancies of 0.517 (11) and 0.483 (11), and the 3,4-methyl-enedioxy-phenyl at the 3-position of imidazolidine ring is also disordered over two positions with occupancies of 0.60 (2) and 0.40 (2). ...[more]

PMID: 21578781

Similar Datasets

2,2'-{[2-(2-Chloro-phen-yl)-4-methyl-imidazolidine-1,3-di-yl]bis-(methyl-ene)}diphenol.

Project description:In the title compound, C24H25ClN2O2, the 2-hy-droxy-benzyl substituents and the 2-chloro-phenyl group occupy the sterically preferred equatorial positions, whereas the methyl group occupies the axial position. The imidazolidine ring adopts an envelope conformation with one of the N atoms adjacent to the methylene group as the flap. The chloro-phenyl substit-uent approaches a nearly perpendicular orientation relative to the mean plane of the imidazolidine ring, making a dihedral angle of 73.44 (12)° and the Cl atom is almost coplanar with the C atom bearing the chloro-phenyl substituent [Cl-C-C-C torsion angle = 1.1 (3)°]. The hy-droxy-benzyl groups make dihedral angles of 71.23 (15) and 69.13 (19)° with the mean plane of the heterocyclic ring. The dihedral angle between the two hy-droxy-benzyl groups is 69.61 (12)°. The mol-ecular structure features two intra-molecular O-H⋯N hydrogen bonds with graph-set motif S(6) between the phenolic hydroxyl groups and N atoms.

| S-EPMC3793727 | biostudies-literature

2,2'-{[2-(2-Hy-droxy-phen-yl)-4-methyl-imidazolidine-1,3-di-yl]bis-(methyl-ene)}diphenol.

Project description:The asymmetric unit in the title compound, C24H26N2O3, comprises two independent mol-ecules (A and B). In molecule A, the central 2-hydroxyphenyl ring is inclined to the mean plane of the major component of the imidazolidine ring by 84.52 (14)°, and by 68.08 (9) and 47.48 (9)° to the outer phenol rings. The later are inclined to one another by 66.76 (9)° and by 78.12 (14) and 80.20 (14)° to the imidazoline ring mean plane. In molecule B, the central 2-hydroxyphenyl ring is inclined to the mean plane of the imidazolidine ring by 73.64 (10)°, and by 75.60 (8) and 38.32 (9)° to the outer phenol rings. The later are inclined to one another by 69.47 (9)° and by 82.60 (10) and 64.26 (10)° to the imidazolidine ring mean plane. In each of the independent mol-ecules, two intra-molecular O-H⋯N hydrogen bond form S(6) ring motifs. In disordered mol-ecule A, the O-H groups of the 2-hy-droxy-benzyl groups are also involved in intra-molecular O-H⋯O hydrogen bonds, with the O atom of the hy-droxy-phenyl group acting as the acceptor. In the crystal, A molecules are linked by pairs of O-H⋯O hydrogen bonds forming inversion dimers. These dimers are linked to the B molecules via O-H⋯O hydrogen bonds forming double-layered slabs lying parallel to the bc plane.

| S-EPMC3793786 | biostudies-literature

1,3-Bis(4-chloro-phen-yl)-4,5-diethoxy-imidazolidine.

Project description:In the mol-ecule of the title compound, C(19)H(22)Cl(2)N(2)O(2), the two benzene rings are oriented at a dihedral angle of 3.70 (3)°. The five-membered ring adopts an envelope conformation.

| S-EPMC2959530 | biostudies-literature

1,3-Dibenzyl-2-(2-chloro-phen-yl)-4-methyl-imidazolidine.

Project description:In the title compound, C24H25ClN2, the methine, methyl-ene and methyl C atoms of the methyl-substituted imidazolidine ring are disordered over two sets of sites with a refined occupancy ratio of 0.834?(4):0.166?(4). Each disordered ring assumes an envelope conformation with an N atom as the flap. The pendant benzyl rings are oriented equatorially with respect to the imidazolidine ring. The chloro-phenyl ring is inclined to the mean plane of the four planar atoms of the major component of the imidazolidine ring by 76.27?(12)°. The dihedral angles between the chloro-phenyl ring and the two benzyl rings are 55.31?(9) and 57.50?(8)°; the dihedral angle between these latter rings is 71.59?(9)°. In the crystal, mol-ecules are linked by C-H?Cl inter-actions and a number of weak C-H?? inter-actions, involving all three aromatic rings, forming a three-dimensional structure.

| S-EPMC3589010 | biostudies-literature

2,2'-[(4-Methyl-2-phenyl-imidazolidine-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:The methyl-substituted imidazolidine ring of the title compound, C24H26N2O2, adopts an envelope conformation with the N atom adjacent to the methyl-ene group as the flap. The meth-yl-ethyl-ene fragment in this ring is disordered over two positions with an occupancy ratio of 0.899?(4):0.101?(4). The hy-droxy-benzyl groups are inclined at 71.57?(15) and 69.97?(19)° to the mean plane of major disorder component of the heterocyclic ring with an inter-planar angle between the two hy-droxy-benzyl groups of 66.00?(5)°. The phenyl substit-uent approaches a nearly perpendicular orientation relative to the mean plane of the imidazolidine ring, making a dihedral angle of 75.60?(12)°. This conformation is stabilized by two intra-molecular O-H?N bonds, which generate S(6) ring motifs.

| S-EPMC3793710 | biostudies-literature

1,1-Bis(4-fluoro-phen-yl)-3,4-dihydro-1H-1,3-oxazino[3,4-a]indole.

Project description:The title compound, C(23)H(17)F(2)NO, which crystallizes with two independent mol-ecules in the asymmetric unit, was prepared by the cyclization of 4-[2-bis-(4-fluoro-phen-yl)methyl-eneamino]but-3-yn-1-ol at room temperature. The mol-ecules display a tripod conformation. The two fluoro-phenyl rings make dihedral angles of 79.26 (2) and 85.87 (1)° [86.53 (1) and 83.67 (2)° in the second mol-ecule] with the indole ring, and the dihedral angles between the fluoro-phenyl rings are 67.74 (2) and 66.33 (2)°, respectively. Furthermore, the indole rings are located on the edge of the respective oxazine half-chair ring systems. Nonconventional C-H⋯π contacts between indole and fluoro-phenyl rings are observed.

| S-EPMC2959698 | biostudies-literature

1,3-Bis(3-methyl-phen-yl)thio-urea: triclinic polymorph.

Project description:The title compound, C(15)H(16)N(2)S, crystallizes with two molecules in the asymmetric unit. The crystallographic behaviour of the two isomers is different. The mol-ecules are dimerized, forming an R(2) (2)(8) ring motif due to inter-molecular N-H?S hydrogen bonds. C-H?S hydrogen bonds form R(2) (2)(12) ring motifs. In one molecule, the dihedral angle between the benzene rings is 62.54?(6)°, whereas in the other it is 79.54?(6)°. The H atoms of one of the methyl groups in each molecule are disordered over two sites, with occupancy ratios of 0.52?(3):0.48?(3) and 0.60?(3):0.40?(3).

| S-EPMC2968578 | biostudies-literature

1,1'-[Imidazolidine-1,3-diylbis(methyl-ene)]bis-(1H-benzotriazole).

Project description:In the title compound, C(17)H(18)N(8), the imidazolidine ring adopts an envelope conformation with the substituents at the N atoms in trans positions with respect to the central ring. The dihedral angle between the two benzotriazole rings is 71.65?(10)°. In the crystal, non-classical C-H?N inter-actions link the mol-ecules into helical chains along the b axis. The crystal packing is further stabilized by weak C-H?? inter-actions.

| S-EPMC3275003 | biostudies-literature

N,N'-Bis(3-nitro-benzyl-idene)-2,2'-[2-(3-nitro-phen-yl)imidazolidine-1,3-di-yl]diethanamine.

Project description:The title compound, C(27)H(27)N(7)O(6), a Schiff base, was synthesized by the reaction of triethyl-enetetra-mine with 3-nitro-benzealdehyde. There are two independent mol-ecules in the asymmetric unit. The central aromatic ring in one mol-ecule makes dihedral angles of 23.99?(7) and 20.06?(6)° with the two terminal rings; for the second mol-ecule, these angles are 26.14?(6) and 24.64?(6)°.

| S-EPMC2983619 | biostudies-literature

1,3-Bis{[(4-methyl-phen-yl)sulfon-yl]-oxy}propan-2-yl 4-methyl-benzene-sulfonate.

Project description:In the title sulfonate derivative, C(24)H(26)O(9)S(3), all atoms apart from those of one of the 4-methyl-benzene-sulfonate residues lie approximately in a disc; the dihedral angles between the approximately orthogonal benzene ring and those in the plane are 74.53 (9) and 67.79 (11)°. In the crystal, mol-ecules are consolidated into the three-dimensional architecture by C-H⋯O inter-actions. One of the 4-methyl-benzene-sulfonate residues is disordered over two almost parallel positions; the major component refined to a site-occupancy factor of 0.918 (2).

| S-EPMC3297952 | 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