Browse
Submit Data
Databases
API
Help

Dataset Information

4 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.

ABSTRACT: The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol-ecules. In each mol-ecule, the oxadiazine ring has a flattened envelope conformation with the methyl-ene C atom as the flap atom, and the eth-oxy-carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O-C-C=O torsion angles of 1.9?(4) and 2.5?(4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07?(13) and 42.98?(14)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds and stacked in a double-column along the a-axis direction.

SUBMITTER: Shubakara K

PROVIDER: S-EPMC4051085 | biostudies-other | 2014 Jun

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.

Shubakara K K Chandra Srikantamurthy N N Mahendra M M Umesha K B KB

Acta crystallographica. Section E, Structure reports online 20140517 Pt 6

The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol-ecules. In each mol-ecule, the oxadiazine ring has a flattened envelope conformation with the methyl-ene C atom as the flap atom, and the eth-oxy-carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O-C-C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In ...[more]

PMID: 24940244

Similar Datasets

Ethyl 2-(3-phenyl-thio-ureido)-5,6-di-hydro-4H-cyclo-penta-[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(2)S(2), the angle between the mean plane defined by the atoms of the 5,6-dihydro-4H-cyclo-penta-[b]thio-phene moiety (r.m.s. deviation = 0.19?Å) and the phenyl ring is 72.8°(2). The mol-ecular conformation is stabilized by an intra-molecular N-H?O inter-action, which generates an S(6) ring motif. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules to form inversion dimers with an R(2) (2)(8) ring motif.

| S-EPMC3414293 | biostudies-literature

Ethyl 5-hy-droxy-6-oxo-4-phenyl-5,6-dihydro-4H-cyclo-penta-[b]thio-phene-5-carboxyl-ate.

Project description:In the title mol-ecule, C(16)H(14)O(4)S, the dihydro-cyclo-penta-thio-phenone ring system is almost planar, with an r.m.s. deviation of 0.060?Å from the best fit plane through all nine non-H atoms. The cyclo-penta-none ring adopts a severely flattened envelope conformation with the C atom carrying the OH and ethylcarboxylate substituents at the flap. This atom lies only 0.185?(3)?Å from the plane through the other four C atoms. The phenyl substituent is inclined at 43.37?(5)° to the dihydro-cyclo-penta-thio-phenone mean plane. In the crystal, mol-ecules are linked by pairs of O-H?O hydrogen bonds, forming inversion dimers with R(2) (2)(10) ring motifs. Weak C-H?O hydrogen bonds also link mol-ecules into chains along c, while an approximately orthogonal set of C-H?O contacts form chains along b, resulting in layers lying parallel to (100). Inversion dimers also form through weaker R(2) (2)(12) C-H?S contacts, which combine with C-H?O contacts to form stacks along b.

| S-EPMC3201281 | biostudies-literature

Ethyl 4-anilino-2-methyl-5-oxo-1-phenyl-2,5-di-hydro-1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C20H20N2O3, the central 2,5-di-hydro-1H-pyrrole ring [r.m.s. deviation = 0.014?(1)?Å] is oriented at dihedral angles of 77.81?(6) and 25.33?(6)°, respectively, to the attached phenyl ring and the aniline phenyl ring. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked through pairs of N-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. Two weak C-H?? inter-actions are also observed.

| S-EPMC3885035 | biostudies-literature

Ethyl 8-meth-oxy-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C13H13NO4, the asymmetric unit contains four independent mol-ecules, each exhibiting an intra-molecular N-H?O hydrogen bond. The ethyl group in one of the four mol-ecules is disordered, with a refined occupancy ratio of 0.295?(16):0.705?(16). A face-to-face stacking inter-action is found between the benzene rings of the quinoline units of two of the mol-ecules [centroid-centroid distance = 3.541?(2)?Å], which are sandwiched by the other two mol-ecules through N-H?O hydrogen bonding. In the crystal, the sandwiched mol-ecules are assembled via stacking inter-actions along the b-axis direction with their translation-symmetry equivalents [centroid-centroid distance = 3.529?(2)?Å], and are further linked through N-H?O hydrogen bonding. The other two mol-ecules are linked via stacking inter-actions with their inversion-symmetry equivalents [centroid-centroid distances = 3.512?(3) and 3.716?(4)?Å] and via N-H?O hydrogen bonding.

| S-EPMC4051033 | biostudies-literature

Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(14)H(16)N(2)O(3), belongs to a group of esters of 2-oxo- and 1,2,3,4-tetra-hydro-pyrimidine-5-carboxylic acids, which exhibit a wide spectrum of biological activities. The dihydro-pyrimidine ring adopts a screw-boat conformation. The crystal packing is stabilized by strong N-H?O and weak C-H?O inter-molecular hydrogen bonds. An intra-molecular C-H?O hydrogen bond is also present.

| S-EPMC2960668 | biostudies-literature

Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(21)H(25)NO(3), the hydro-pyridine ring that constitutes a part of the hexa-hydro-quinoline fused-ring system adopts a sofa conformation; the methine C atom deviates from the least-squares plane defined by the remaining five non-H atoms (r.m.s. deviation = 0.088?Å) by 0.454?(3)?Å. The phenyl ring is aligned at 85.5?(1)° with respect to this mean plane. In the crystal, adjacent molecules are linked via an N-H?O hydrogen bond, involving the amino group and the carbonyl O atom of the fused-ring system, forming chains running along [100]. The ethyl group is disordered over two positions in a 0.609?(6):0.391?(6) ratio.

| S-EPMC3394024 | biostudies-literature

Crystal structure of ethyl 8-chloro-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C12H10ClNO3, the asymmetric unit comprises two independent mol-ecules, and the dihedral angle between the least-square planes of the quinoline ring systems of these mol-ecules is 73.30 (5)°. In the crystal, N-H⋯O hydrogen bonds between the independent mol-ecules lead to supra-molecular layers parallel to (-1-10); both N-H H atoms are bifurcated.

| S-EPMC4571399 | biostudies-literature

Ethyl 2,5-di-tert-butyl-5-eth-oxy-4-oxo-4,5-di-hydro-1H-pyrrole-3-carboxyl-ate.

Project description:The title compound, C17H29NO4, contains a chiral center and crystallizes as a racemate. The asymmetric unit consists of two non-equivalent mol-ecules, in which the carbeth-oxy groups have markedly different orientations [C(=O)CC(OEt)=O torsion angles = 59.3?(2) and 156.0?(2)°]. In the crystal, mol-ecules form chains along [101] through N-H?O hydrogen bonds.

| S-EPMC3685036 | biostudies-literature

Methyl 1-ethyl-7-methyl-4-oxo-1,4-di-hydro-1,8-naphthyridine-3-carboxyl-ate monohydrate.

Project description:In the structure of the title compound, C(13)H(14)N(2)O(3)·H(2)O, all atoms of the organic molecule except the terminal methyl group of the ethyl group attached to the N atom of the pyridinone ring are roughly coplanar, with an r.m.s. deviation of 0.0897?Å. In the crystal, C-H?O contacts link pairs of naphthyridine mol-ecules into head-to-tail dimers. These are joined by strong O-H?O hydrogen bonds from the water molecules into infinite chains along the a axis.

| S-EPMC3295425 | biostudies-literature

Diethyl 4-oxo-4H-[1,4'-bi-quinoline]-3,3'-di-carboxyl-ate.

Project description:In the title mol-ecule, C24H20N2O5, the quinoline and quinolinone moieties are practically perpendicular to each other, forming a dihedral angle of 89.06?(3)°. In the crystal, each moiety forms coplanar ?-stacked couples with the respective inversion equivalents. The quinolinone moieties overlap with their benzene rings with a centroid-centroid separation of 3.641?(2)?Å, whereas the quinoline moieties overlap with their pyridine rings with a separation of 3.592?(2)?Å. The resulting supra-molecular chains propargate along [101].

| S-EPMC4011309 | 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