Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 27-oxo-15-oxa-2,20-diaza-hexa-cyclo-[18.6.1.0(1,8).0(2,6).0(9,14).0(21,26)]hepta-cosa-9,11,13,21,23,25-hexa-ene-7-carboxyl-ate.

ABSTRACT: In the title compound, C27H30N2O4, the pyrrolidine ring adopts a twisted conformation. The indoline ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 81.7?(8)°. In the crystal, mol-ecules are linked into centrosymmetric dimers with graph-set motif R2(2)(16) via pairs of C-H?O hydrogen bonds. The terminal ethyl group of the ester group is disordered over two sets of sites, with a site-occupancy ratio of 0.587?(11):0.413?(11).

SUBMITTER: Narayanan S

PROVIDER: S-EPMC3588369 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 27-oxo-15-oxa-2,20-diaza-hexa-cyclo-[18.6.1.0(1,8).0(2,6).0(9,14).0(21,26)]hepta-cosa-9,11,13,21,23,25-hexa-ene-7-carboxyl-ate.

Narayanan Sibi S Srinivasan Thothadri T Purushothaman Santhanagopalan S Raghunathan Raghavachary R Velmurugan Devadasan D

Acta crystallographica. Section E, Structure reports online 20121205 Pt 1

In the title compound, C27H30N2O4, the pyrrolidine ring adopts a twisted conformation. The indoline ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 81.7 (8)°. In the crystal, mol-ecules are linked into centrosymmetric dimers with graph-set motif R2(2)(16) via pairs of C-H⋯O hydrogen bonds. The terminal ethyl group of the ester group is disordered over two sets of sites, with a site-occupancy ratio of 0.587 (11):0.413 (11). ...[more]

PMID: 23476411

Similar Datasets

25,26-Bis(propan-2-yl-idene)hepta-cyclo[20.2.1.1(10,13).0(2,21).0(3,8).0(9,14).0(15,20)]hexa-cosa-2(21),3,5,7,9(14),11,15,17,19,23-deca-ene.

Project description:In the title compound, C(32)H(28), the central cyclo-octa-tetra-ene ring has a boat conformation, and the mol-ecule is saddle shaped. The seat is defined by the mean plane of the four-atom attachment points (r.m.s. deviation = 0.014?Å) of the two bicyclo-heptenyl substituents. These substituents comprise the pommel and cantle, with each mean plane defined by four atoms proximate to the seat (r.m.s. deviations = 0.002 and 0.004?Å). Relative to the seat, the pommel and cantle bend up 31.16?(4) and 29.40?(5)°, while the benzo units (flaps, r.m.s. deviations = 0.006 and 0.009?Å) bend down 36.75?(4) and 38.46?(4)°. The mean planes of the dimethyl-ethyl-idene units are almost perpendicular to the saddle seat, making dihedral angles 86.89?(4) and 88.01?(4)°.

| S-EPMC3344665 | biostudies-literature

8-Phenyl-16-thia-penta-cyclo-[6.6.5.0(1,18).0(2,7).0(9,14)]nona-deca-2,4,6,9,11,13,18-hepta-ene.

Project description:In the title compound, C24H18S, the dihedral angles between the phenyl ring and the two benzene rings of the anthracene moiety are 51.92?(9) and 68.24?(9)°, whereas the dihedral angle between the two anthracene benzene rings is 120.13?(9)°. The three non-aromatic six-membered rings are in boat conformations, while the five-membered ring has an envelope conformation on the S atom. In the crystal, there are three C-H?? inter-actions, which facilitate the packing of the mol-ecules.

| S-EPMC3770424 | biostudies-literature

2,9,12,15,18,25,27,34,37,40,43,50-Dodeca-oxa-56-aza-hepta-cyclo-[24.24.5.1(51,55).0(3,8).0(19,24).0(28,33).0(44,49)]hexa-penta-conta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-penta-deca-ene.

Project description:The title compound, C(43)H(45)NO(12), was prepared from the reaction of 2,6-bis-(dibromo-meth-yl)pyridine and bis-phenol in the presence of caesium carbonate as a base. The central ring makes dihedral angles of 64.83?(6), 13.48?(6), 56.96?(6) and 66.21?(6)° with the peripheral rings. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, forming a folded structure.

| S-EPMC3470260 | 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?? inter-actions, forming chains propagating along [100].

| S-EPMC3685049 | biostudies-literature

17-Hy-droxy-1,8-dimethyl-17-aza-penta-cyclo-[6.6.5.0(2,7).0(9,14).0(15,19)]nona-deca-2,4,6,9(14),10,12-hexa-ene-16,18-dione.

Project description:In the title compound, C20H17NO3 (alternative name: N-hy-droxy-9,10-dimethyl-9,10-ethano-anthracene-11,12-dicarboximide), the rigid ethano-anthracene-dicarboximide moiety has a roof-shaped geometry, the inter-planar angle between the two terminal phenyl rings being 124.9?(6)°. In the crystal, mol-ecules are linked via O-H?O hydrogen bonds, forming chains along [010]. C-H?O and C-H?? inter-actions link adjacent chains, leading to the formation of a three-dimensional structure.

| S-EPMC3588838 | biostudies-other

2,15-Dioxa-7,18,19,20,23-penta-aza-hepta-cyclo-[21.6.1.1(17,20).0(1,8).0(3,7).0(9,14).0(24,29)]hentriaconta-9,11,13,17(31),18,24,26,28-octaen-30-one.

Project description:In the title compound, C24H23N5O3, the oxindole ring system is nearly planar, with a dihedral angle between the two fused rings of 3.3?(1)°. In the fused pyrrolo-oxazole ring system, the oxazole and pyrrolidine rings adopt envelope conformations with the spiro C atom and one of the methyl-ene C atoms, respectively, as the flap atoms. In the crystal, mol-ecules are linked into a helical chain along the b axis via C-H?O inter-actions generating R 2 (1)(7) and R 2 (2)(8) ring motifs.

| S-EPMC3884306 | biostudies-other

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

(4,7,13,16,21,24-Hexaoxa-1,10-diaza-bicyclo-[8.8.8]hexa-cosa-ne)sodium perchlorate.

Project description:The title compound, [Na(C(18)H(36)N(2)O(6))]ClO(4), was isolated and crystallized to understand more fully the ligand's binding specificity to cations. The cation and anion reside at an inter-section of crystallographic twofold and threefold axes. The carbon atoms in the cation are disordered over two positions in a 3:2 ratio, and the anion is equally disordered over two positions. The geometries of the cation and anion are typical. The compound packs in alternating sheets of discrete cations and anions stacked along the c axis, separated by a distance equal to one-sixth the length of the c axis.

| S-EPMC2971382 | biostudies-literature

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.

Project description: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.

| S-EPMC4908512 | biostudies-literature

16-Oxa-penta-cyclo-[6.6.5.0(1,18).0(2,7).0(9,14)]nona-deca-2,4,6,9,11,13,18-heptaen-15-one.

Project description:In the title compound, C18H12O2, the benzene rings are inclined to one another by 66.79?(7)°. The five-membered ring is almost planar with a maximum deviation of 0.014?(1)?Å. In the crystal, the mol-ecules are linked by pairs of weak C-H?O interactions into centrosymmetric dimers. These dimers are linked by C-H?? interactions, forming a three-dimensional structure.

| S-EPMC3998282 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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