Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(5R)-Ethyl 6-benzyl-8,8-dimethyl-7,9-dioxo-1-oxa-2,6-diaza-spiro-[4.4]non-2-ene-3-carboxyl-ate.

ABSTRACT: In the title compound, C(18)H(20)N(2)O(5), the pyrrolidine ring adopts an envelope conformation with the C atom bonded to the methyl groups as the flap. The dihydro-isoxazole ring is essentially planar (r.m.s. deviation = 0.041?Å) and forms a dihedral angle of 65.19?(6)° with the phenyl ring. In the crystal, neighbouring mol-ecules are linked into chains along [110] by inter-molecular C-H?O hydrogen bonds and weak C-H?? inter-actions involving the phenyl ring.

SUBMITTER: Bathich Y

PROVIDER: S-EPMC2971144 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(5R)-Ethyl 6-benzyl-8,8-dimethyl-7,9-dioxo-1-oxa-2,6-diaza-spiro-[4.4]non-2-ene-3-carboxyl-ate.

Bathich Yaser Y Mohammat Mohd Fazli MF Hamzah Ahmad Sazali AS Goh Jia Hao JH Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20091028 Pt 11

In the title compound, C(18)H(20)N(2)O(5), the pyrrolidine ring adopts an envelope conformation with the C atom bonded to the methyl groups as the flap. The dihydro-isoxazole ring is essentially planar (r.m.s. deviation = 0.041 Å) and forms a dihedral angle of 65.19 (6)° with the phenyl ring. In the crystal, neighbouring mol-ecules are linked into chains along [110] by inter-molecular C-H⋯O hydrogen bonds and weak C-H⋯π inter-actions involving the phenyl ring. ...[more]

PMID: 21578472

Similar Datasets

6-Benzyl-3-(1,4-dioxaspiro-[4.5]decan-2-yl)-8,8-dimethyl-1-oxa-2,6-diaza-spiro-[4.4]non-2-ene-7,9-dione.

Project description:In the title compound, C(23)H(28)N(2)O(5), the 4,5-dihydro-isoxazole ring adopts a slight envelope conformation and the dioxolane ring is in a twisted conformation. The mol-ecular structure, in the vicinity of the benzyl group, may be influenced by an intra-molecular C-H?O hydrogen bond which generates an S(7) ring motif. In the crystal structure, mol-ecules are linked via weak inter-molecular C-H?O hydrogen bonds, forming extended chains along the b axis. Further stabilization is provided by weak C-H?? inter-actions.

| S-EPMC2971287 | biostudies-literature

(1R,4R,5R)-1,3,4-Triphenyl-7-[(R)-1-phenyl-ethyl]-2-oxa-3,7-diaza-spiro-[4.5]decan-10-one.

Project description:In the title compound, C(33)H(32)N(2)O(2), the polysubstituted piperidine ring adopts a chair conformation. The isoxazolidine ring is in an envelope conformation. In the crystal structure, intra- and inter-molecular C-H?? inter-actions involving the phenyl rings are observed.

| S-EPMC2915384 | biostudies-literature

tert-Butyl 6-oxo-2,7-diaza-spiro[4.4]nonane-2-carboxyl-ate.

Project description:In the title mol-ecule, C(12)H(20)N(2)O(3), both five-membered rings are in envelope conformations. In the crystal, N-H?O hydrogen bonds link the mol-ecules into chains along [010].

| S-EPMC3239116 | biostudies-literature

7-Benzyl-2,7-diaza-spiro-[4.4]nonan-1-one.

Project description:In the title compound, C(14)H(18)N(2)O, both the spiro-linked five-membered rings adopt envelope conformations, with a C atom as the flap in one ring and an N atom in the other. The dihedral angle between the two four-atom planes is 80.46?(8)°. In the crystal, the mol-ecules are linked by N-H?O hydrogen bonds to generate C(4) chains propagating in [010].

| S-EPMC3200701 | biostudies-other

4-Phenyl-1,2,4-tri-aza-spiro-[4.4]non-1-ene-3-thione.

Project description:In the title compound, C12H13N3S, the 4,5-di-hydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014 (2) Å], while the cyclo-pentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-di-hydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49 (14)°, with the S atom 0.046 (1) Å out of the former plane. The crystal structure is stabilized only by van der Waals inter-actions. The investigated crystal was found to be a non-merohedral two-component twin by a 180° rotation about c*, with a refined value of the minor twin fraction of 0.12203 (18).

| S-EPMC3998538 | biostudies-literature

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.

Project description: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).

| S-EPMC3588369 | biostudies-literature

(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa-hydro-phenanthrene-2,6-dicarbonitrile.

Project description:The anti-inflammatory and cytoprotective tricyclic title compound, C(21)H(18)N(2)O(2), also known as TBE-31, crystallizes with two nearly superimposable mol-ecules in the asymmetric unit. In both mol-ecules, the three ring systems conform to an envelope-chair-planar arrangement. The central ring, in a cyclohexane chair conformation, contains an axial ethynyl group that bends slightly off from a nearby axial methyl group because of the 1,3-diaxial repulsion between the two groups. In the crystal, weak C-H?N and C-H?O inter-actions form chains along [001].

| S-EPMC3515197 | biostudies-literature

8,10-Diiodo-2,6-dioxo-4?-ioda-3,5-dioxatricyclo-[5.3.1.0]undeca-1(11),7,9-triene-9-carb-oxy-lic acid.

Project description:In the title compound, C(9)HI(3)O(6)·2H(2)O, the mol-ecule is located on a twofold axis that gives rise to disorder of the carboxyl group. This disorder is correlated with the disorder of one of the H atoms of the water mol-ecule. The carboxyl group is twisted relative to the attached benzene ring by 75.1?(4)°. The intra-molecular I?O distance is 2.112?(6)?Å. Mol-ecules are linked via O-H?O hydrogen bonding, C-I?O halogen bonding, with I?O distances in the range 3.156?(5)-3.274?(6)?Å, and dipolar C=O?C=O inter-actions between the carboxyl and carboxyl-ate groups, with an O?C distance of 2.944?(10)?Å.

| S-EPMC3295482 | biostudies-literature

8-Thia-1,6-diaza-bicyclo-[4.3.0]nonane-7,9-dione.

Project description:There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(6)H(8)N(2)O(2)S. In the crystal, pairs of inter-molecular S?O contacts [3.286?(1)?Å] link the B mol-ecules into inversion dimers.

| S-EPMC3201436 | biostudies-literature

N-[3-(4-Fluoro-benz-yl)-2,4-dioxo-1,3-diaza-spiro-[4.5]dec-8-yl]-2-methyl-benzene-sulfonamide.

Project description:In the title compound, C(22)H(24)FN(3)O(4)S, the cyclo-hexane ring adopts a chair conformation and the five-membered ring is essentially planar, with a maximum deviation of 0.040?(2)?Å. The dihedral angles between the five-membered ring and the tolyl and fluoro-benzene rings are 56.74?(12) and 89.88?(12)°, respectively. The two terminal benzene rings make a dihedral angle of 63.53?(12)°. The crystal structure displays inter-molecular C-H?O and N-H?O hydrogen bonds. An intra-molecular C-H?O hydrogen bond also occurs.

| S-EPMC3254453 | 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