Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Triethyl-ammonium [2-eth-oxy-carbonyl-2-(2-methyl-benz-yl)-6,9-dinitro-3-oxo-bicyclo-[3.3.1]non-6-en-8-yl-idene]azinate.

ABSTRACT: In the title salt, C(6)H(16)N(+)·C(20)H(20)N(3)O(9) (-), the cations and anions are connected by N-H?O hydrogen bonds. The structure is consolidated by weak C-H?O inter-actions.

SUBMITTER: Manickkam V

PROVIDER: S-EPMC3120539 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Triethyl-ammonium [2-eth-oxy-carbonyl-2-(2-methyl-benz-yl)-6,9-dinitro-3-oxo-bicyclo-[3.3.1]non-6-en-8-yl-idene]azinate.

Manickkam Vaduganathan V Kalaivani Doraisamyraja D Rajeswari S S

Acta crystallographica. Section E, Structure reports online 20110520 Pt 6

In the title salt, C(6)H(16)N(+)·C(20)H(20)N(3)O(9) (-), the cations and anions are connected by N-H⋯O hydrogen bonds. The structure is consolidated by weak C-H⋯O inter-actions. ...[more]

PMID: 21754840

Similar Datasets

Triethyl-ammonium 2,4-dinitro-phenyl-barbiturate.

Project description:In the title mol-ecular salt [systematic name: triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim-idin-4-olate], C(6)H(16)N(+)·C(10)H(5)N(4)O(7) (-), the cation and anion are linked by an N-H?O hydrogen bond. In the crystal, inversion-related barbiturate rings are centrosymmetrically connected through pairs of N-H?O hydrogen bonds, forming R(2) (2)(8)R(2) (2)(8) ring motifs.

| S-EPMC2970263 | biostudies-literature

Triethyl-ammonium 4-(3,5-dinitro-benzamido)-N-(3,5-dinitro-benzo-yl)benzene-sulfonamidate.

Project description:The mol-ecular structure of the title salt, C6H16N(+)·C20H11N6O12S(-), shows a planar geometry of the benzamido-phen-yl-sulfonyl moiety, with a dihedral angle of 1.59?(9)° between the aromatic ring planes. The central ring and the aromatic ring of the other dinitro-benzamide group are nearly perpendicular, making a dihedral angle of 89.55?(9)°. All nitro groups lie almost in plane with the associated aromatic rings, the O-N-C-C torsion angles ranging from 9.2?(2) to 24.3?(2)°. In the crystal, strong anion-anion N-H?O and anion-cation hydrogen bonds form inversion dimers stacked along the a axis. Less prominent anion-anion C-H?O inter-actions lead to the formation of a three-dimensional network including anion-anion dimers as well as anion-anion chains along [100?].

| S-EPMC3588331 | biostudies-other

2,4-Bis(4-eth-oxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The title compound, C(24)H(29)NO(3), exists in a twin-chair conformation with an equatorial orientation of the 4-eth-oxy-phenyl groups. The benzene rings are inclined to each other at an angle of 28.0?(1)°. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation into chains along the b axis. The crystal packing exhibits ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.692?(3)?Å].

| S-EPMC3470201 | biostudies-literature

syn-3-(4-Chloro-benz-yl)-1,5-dimethyl-3,7-diaza-bicyclo-[3.3.1]nonan-9-ol.

Project description:In the title compound, C(16)H(23)ClN(2)O, both six-membered rings adopt chair conformations, thus allowing the formation of an intra-molecular N-H?N hydrogen bond. In the crystal, adjacent mol-ecules are combined into chains running along the ac diagonal via O-H?N hydrogen bonds.

| S-EPMC3414303 | biostudies-literature

Triethyl-ammonium (S)-(-)-O-[1-(2-naphth-yl)eth-yl] (4-meth-oxy-phen-yl)dithio-phospho-nate.

Project description:The crystal structure of the title compound, C(6)H(16)N(+)·C(19)H(18)O(2)PS(2) (-), consists of the dithio-phospho-nate anions and the triethyl-ammonium cations, which are linked by N-H⋯S hydrogen bonds and weak C-H⋯O hydrogen bonds. In the anion, the benzene ring is oriented with respect to the naphthalene ring system at a dihedral angle of 24.92 (5)°. In the crystal, weak C-H⋯π inter-actions also occur.

| S-EPMC3089098 | biostudies-literature

Crystal structure of (2-chloro-eth-yl)[2-(methyl-sulfan-yl)benz-yl]ammonium chloride.

Project description:In the title mol-ecular salt, C10H15ClNS(+)·Cl(-), the cation is [R'R"NH2](+), where R' is 2-MeS-C6H4CH2- and R" is -CH2CH2Cl, and the anion is Cl(-). In the cation, the N atom is protonated with sp (3)-hybridization and with a tetra-hedral geometry. In the crystal, the anions are connected to the cations through two pairs of N-H?Cl hydrogen bonds, generating a four-centred inversion dimer with an R 4 (2)(8) ring motif.

| S-EPMC4459316 | biostudies-literature

2,4-Bis(4-eth-oxy-phen-yl)-1-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the title compound, C(25)H(30)NO(3), a crystallographic mirror plane bis-ects the mol-ecule. Although it is a positional isomer of 2,4-bis(4-eth-oxy-phen-yl)-7-methyl-3-aza-bicyclo-[3.3.1]non-an-9-one [C(25)H(31)NO(3), M(r) = 393.51; Park et al. (2012c ?). Acta Cryst. E68, o779-780], its mol-ecular weight is 392.50 due to the 50:50 ratio of the methyl group at bridgehead C atoms. However, the title compound exists in the same twin-chair conformation as its 7-methyl isomer. Also, the 4-eth-oxy-phenyl groups are equatorially oriented on the bicycle as in its isomer. In the title compound, the cyclo-hexanone ring deviates from an ideal chair (total puckering amplitude Q(T) = 0.5390?Å) and the piperidone ring is closer to an ideal chair (Q(T) = 0.6064?Å). These Q(T) values are very similar to those of its isomer. Even though a center of symmetry passes through the 7-methyl analog, the benzene rings are oriented 26.11?(3)° with respect to each other, whereas the orientation is 53.10?(3)° for the title compound. The title compound exhibits inter-molecular N-H?O inter-actions [H?A = 2.25?(2)?Å, versus 2.26?(2)?Å for the analog].

| S-EPMC3470358 | biostudies-literature

2,4-Bis(2-eth-oxy-phen-yl)-7-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The crystal structure of the title compound, C(25)H(31)NO(3), exists in a twin-chair conformation with an equatorial orientation of the ortho-eth-oxy-phenyl groups. According to Cremer and Pople [Cremer & Pople (1975 ?), J. Am. Chem. Soc. 97, 1354-1358], both the piperidone and cyclo-hexa-none rings are significantly puckered with total puckering amplitutdes Q(T) of 0.5889?(18) and 0.554?(2)?Å, respectively. The ortho-eth-oxy-phenyl groups are located on either side of the secondary amino group and make a dihedral angle of 12.41?(4)° with respect to each other. The methyl group on the cyclo-hexa-none part occupies an exocyclic equatorial disposition. The crystal packing is stabilized by weak van der Waals inter-actions.

| S-EPMC3120546 | biostudies-literature

Triethyl-ammonium N'-(benzyl-sulfanylthio-carbonyl)-2-hydroxy-benzohydrazidate.

Project description:In the title compound, C(6)H(16)N(+)·C(15)H(13)N(2)O(2)S(2) (-), the thione S atom is in a cis configuration with respect to the phenyl and benzene rings, while it adopts a trans configuration with respect to the carbonyl group. The dihedral angle between the benzene and phenyl rings is 78.81?(2)°. The mol-ecular conformation is stabilized by intra-molecular O-H?O and N-H?S hydrogen bonds, while inter-molecular N-H?O, N-H?N and weak C-H?O inter-actions help to stabilize the crystal structure.

| S-EPMC2915380 | biostudies-literature

2,4-Bis(2-eth-oxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The asymmetric unit of the title compound, C24H29NO3, contains two independent mol-ecules, which each exibit a twin-chair conformation with an equatorial orientation of the ortho-eth-oxy-phenyl groups but different dihedral angles [41.3?(1) and 24.1?(1)°] between the benzene rings. In the crystal, pairs of weak C-H?O hydrogen bonds link the two different independent mol-ecules into dimers.

| S-EPMC3588829 | biostudies-other

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