Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Eth-oxy-methyl-6-ethyl-2,3,4,5-tetra-hydro-1,2,4-triazine-3,5-dione.

ABSTRACT: The 1,2,4-triazine ring of the title compound, C(8)H(13)N(3)O(3), is nearly planar (r.m.s. deviation = 0.019?Å). The imino group is hydrogen-bond donor to the exocyclic O atom at the 5-position of an adjacent mol-ecule, the N-H?O hydrogen bond generating a chain parallel to the b axis.

SUBMITTER: El-Brollosy NR

PROVIDER: S-EPMC3275030 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Eth-oxy-methyl-6-ethyl-2,3,4,5-tetra-hydro-1,2,4-triazine-3,5-dione.

El-Brollosy Nasser R NR El-Emam Ali A AA Al-Deeb Omar A OA Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20120111 Pt 2

The 1,2,4-triazine ring of the title compound, C(8)H(13)N(3)O(3), is nearly planar (r.m.s. deviation = 0.019 Å). The imino group is hydrogen-bond donor to the exocyclic O atom at the 5-position of an adjacent mol-ecule, the N-H⋯O hydrogen bond generating a chain parallel to the b axis. ...[more]

PMID: 22346975

Similar Datasets

2-{[(2-Methyl-prop-2-en-1-yl)-oxy]meth-yl}-6-phenyl-2,3,4,5-tetra-hydro-1,2,4-triazine-3,5-dione.

Project description:The 1,2,4-triazine ring in the title compound, C(14)H(15)N(3)O(3), is approximately planar (r.m.s. deviation = 0.019?Å); the C atom at the 6-position deviates by 0.026?(2)?Å from the mean plane whereas the C atom at the 2-position deviates by 0.166?(4)?Å in the opposite direction. The triazine ring is oriented at 8.60?(13)° with respect to the phenyl ring. The imino group is hydrogen-bond donor to the exocyclic O atom at the 3-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer.

| S-EPMC3275031 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phen-oxy-eth-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The six-membered ring of the uracil part of the title compound, C(24)H(28)N(2)O(4), is nearly planar (r.m.s. deviation = 0.013?Å); the aromatic ring of the 3,5-dimethyl-benzyl substitutent is aligned at 85.4?(1)° with respect to this mean plane. The phenyl ring of the substituent at the 1-position takes up two orientations in a 1:1 ratio. In the crystal, two mol-ecules are liked by a pair of N-H?O hydrogen bonds, generating a centrosymmetric hydrogen-bonded dimer.

| S-EPMC3247578 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(3-phenyl-prop-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The pyrimidine ring of the title compound, C(25)H(30)N(2)O(3), is approximately planar (r.m.s. deviation = 0.003?Å); the C atom at the 5-position deviates by 0.012?(3)?Å from the mean plane and the C atom at the 6-position by 0.038?(3)?Å. In the mol-ecule, the pyrimidine ring is oriented at 86.72?(9) and 59.75?(9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35?(9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer.

| S-EPMC3275006 | biostudies-literature

Ethyl 2-hydr-oxy-5-oxo-4-phenyl-2,3,4,5-tetra-hydro-pyrano[3,2-c]chromene-2-carboxyl-ate.

Project description:The main structural unit of the title compoud, C(21)H(18)O(6), is a fused three-ring group consisting of coumarin and tetra-hydro-pyrane ring systems. Two C atoms of the tetra-hydro-pyran ring are displaced by 0.295?(3) and -0.360?(2)?Å from the mean plane of coumarin ring. The dihedral angle between the phenyl and coumarin rings is 73.94?(3)°. Inter-molecular O-H?O hydrogen bonds are present in the crystal structure.

| S-EPMC2977402 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phenyl-eth-oxy)meth-yl]pyrimidine-2,4(1H,3H)dione.

Project description:In the title pyrimidine derivative, C(24)H(28)N(2)O(3), the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethyl-benzyl substituent, whereas it is nearly parallel to the benzene ring of the pheneth-oxy-methyl unit, with a dihedral angle of 8.17 (8)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by a pair of amide-uracil N-H⋯O hydrogen bonds into an inversion R(2) (2)(8) dimer. These dimers are stacked along the b axis through π-π inter-actions with a centroid-centroid distance of 3.9517 (8) Å. Weak C-H⋯π inter-actions are also present.

| S-EPMC3343994 | biostudies-literature

10-Benzyl-9-(4-eth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,6,7,9,10-hexa-hydro-acridine-1,8(2H,5H)-dione.

Project description:In the title compound, C(32)H(37)NO(3), the central dihydro-pyridine ring adopts a nearly planar flattened-boat conformation, whereas both cyclo-hexenone rings adopt half-chair conformations. The mean and maximum deviations from the mean plane of the dihydro-pyridine ring are 0.1252 (9) and 0.188 (1) Å, respectively. The 4-eth-oxy-phenyl and phenyl rings form dihedral angles of 75.20 (4) and 82.14 (5)° with the dihydro-pyridine mean plane, respectively.

| S-EPMC3435766 | biostudies-literature

2-[(Cyclo-hex-3-en-1-ylmeth-oxy)meth-yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione.

Project description:In the title 1,2,4-triazine derivative, C(17)H(19)N(3)O(3), the heterocyclic ring is planar (r.m.s. deviation = 0.040?Å) and effectively coplanar with the adjacent phenyl ring [dihedral angle = 4.5?(2)°] but almost perpendicular to the (cyclo-hex-3-en-1-ylmeth-oxy)methyl residue [N-N-C-O torsion angle = 71.6?(5)°], so that the mol-ecule has an 'L' shape. Supra-molecular chains along [001] are formed in the crystal via N-H?O hydrogen bonds where the acceptor O atom is the ether O atom. The adjacent carbonyl O atom forms a complementary C-H?O contact resulting in the formation of a seven-membered {?HNCO?HCO} heterosynthon; the second carbonyl O atom forms an intra-molecular C-H?O contact. Chains are connected into a supra-molecular layer in the ac plane by ?-? inter-actions [ring centroid-centroid distance = 3.488?(3)?Å]. The central atom in the -CH(2)CH(2)C(H)= residue of the cyclo-hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51?(2).

| S-EPMC3379356 | biostudies-other

1-[(Cyclo-propyl-meth-oxy)meth-yl]-6-(3,4-dimeth-oxy-benzyl)-5-ethyl-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione ethanol hemisolvate.

Project description:The asymmetric unit of the compound, C(20)H(26)N(2)O(5)·0.5C(2)H(5)OH, consists of two tetra-hydro-pyrimidine-2,4-dione mol-ecules and an ethanol mol-ecule. The pyrimidine rings are nearly planar (r.m.s. deviation = 0.006?Å in one mol-ecule and 0.009?Å in the other); the C atom at the 5-position deviates by 0.083?(3)?Å [0.064?(3)?Å in the second mol-ecule] from the mean plane and the C atom at the 6-position by 0.034?(3)?Å [0.082?(3)?Å in the second mol-ecule]. In each mol-ecule, the benzene ring is nearly perpendicular to the pyrimidine ring, the dihedral angle is 88.51?(8)° in one mol-ecule and 84.70?(8)° in the other. The amino group of each tetra-hydro-pyrimidine-2,4-dione mol-ecule is a hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer in each case. The ethanol mol-ecule forms a hydrogen bond to the meth-oxy O atom of one of two independent mol-ecules.

| S-EPMC3275033 | biostudies-literature

9-(4-Hy-droxy-3,5-dimeth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-1H-xanthene-1,8(2H)-dione.

Project description:In the title compound, C(25)H(30)O(6), the two fused cyclo-hexa-none rings have envelope conformations, whereas the central pyran ring is roughly planar [mximum deviation = 0.045?(2)?Å]. The pyran and benzene rings are almost perpendicular to each other, making a dihedral angle of 86.32?(2)°. In the crystal, molecules are linked via pairs of O-H?O hydrogen bonds, forming inversion dimers.

| S-EPMC3344018 | biostudies-literature

(4R)-Ethyl 4-(4-chloro-phen-yl)-2-hydr-oxy-5-oxo-2,3,4,5-tetra-hydro-pyrano[3,2-c]chromene-2-carboxyl-ate.

Project description:The title compound, C(21)H(17)ClO(6), is optically pure and adopts an R configuration. It was obtained by an organocatalytic asymmetric Michael addition of 4-hydroxy-coumarin with (E)-ethyl 4-(4-chloro-phen-yl)-2-oxobut-3-enoate. The structure consists of a tetra-hydro-pyran unit fused to the coumarin ring ring system. The hydroxyl and phenyl groups are on the same side of the tetra-hydro-pyrane ring. The benzene ring is almost perpendicular to the coumarin ring [dihedral angle of 72.89?(3)°]. In the crystal structure, inter-molecular O-H?O hydrogen bonds are observed. An intra-molecular O-H?O contact also occurs.

| S-EPMC2980058 | 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