Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(5S)-4-(2,2-Dimethyl-prop-yl)-5-isopropyl-1,3,4-oxadiazinan-2-one.

ABSTRACT: The title compound, C(11)H(22)N(2)O(2), has one chiral center and packs in the monoclinic space group P2(1). The asymmetric unit has five crystallographically independent mol-ecules, four of which engage in inter-molecular N-H?O hydrogen bonding.

SUBMITTER: Edler KL

PROVIDER: S-EPMC3011777 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(5S)-4-(2,2-Dimethyl-prop-yl)-5-isopropyl-1,3,4-oxadiazinan-2-one.

Edler Kate L KL Kirk Sharon E E SE Davis Ryan A RA Hitchcock Shawn R SR Ferrence Gregory M GM

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

The title compound, C(11)H(22)N(2)O(2), has one chiral center and packs in the monoclinic space group P2(1). The asymmetric unit has five crystallographically independent mol-ecules, four of which engage in inter-molecular N-H⋯O hydrogen bonding. ...[more]

PMID: 21589605

Similar Datasets

(4R,5S)-5-Benzyl-4-isopropyl-1,3,4-oxadiazinan-2-one.

Project description:The title compound, C(13)H(18)N(2)O(2), is an N(4)-isopropyl-l-phenyl-alanine-based oxadiazinanone. Although the two mol-ecules in the asymmetric unit are oriented appropriately for hydrogen bonding, the distance between the donor and acceptor atoms is large enough to support only weak, if any, hydrogen bonding. The absolute configuration is known based on the known starting compounds in the synthetic procedure.

| S-EPMC2961530 | biostudies-literature

(5S,6S)-4,5-Dimethyl-3-methyl-acryloyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Project description:The title compound, C(15)H(18)N(2)O(3), is an example of an oxadiazinan-2-one with significant inter-action between the N(3)-acyl and N(4)-methyl groups. These steric inter-actions result in a large torsion angle between the two carbonyl groups, not present with acyl substituents with less steric demand.

| S-EPMC2961593 | biostudies-literature

1-(5-Benzyl-sulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thia-diazol-3-yl)-2,2-dimethyl-propan-1-one.

Project description:In the title compound, C(16)H(22)N(2)OS(2), the S atom of the thia-diazole ring and the attached methyl groups are disordered over two orientations with a refined site-occupancy ratio of 0.641?(11):0.359?(11). The thia-diazole ring is in a twist conformation in both disorder components. The mean plane through the thia-diazole ring makes dihedral angles of 77.39?(8) (major component) and 67.45?(11)° (minor component) with the benzene ring. Intra-molecular C-H?N inter-actions generate two S(6) ring motifs. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into zigzag chains parallel to the b axis.

| S-EPMC3344160 | biostudies-literature

(5R,6S)-4-Isopropyl-5-methyl-6-phenyl-3-propanoyl-2H-1,3,4-oxadiazinan-2-one.

Project description:The title compound, C(16)H(22)N(2)O(3), was synthesized during the course of a study on (1R,2S)-norephedrine-derived 1,3,4-oxadiazinan-2-ones. The conformation adopted by the isopropyl group is pseudo-axial relative to the oxadiazinan core. The allylic strain contributes to this conformational arrangement.

| S-EPMC2969394 | biostudies-literature

4-Methyl-3-(2-phenoxy-acet-yl)-5-phenyl-1,3,4-oxadiazinan-2-one.

Project description:The 1,3,4-oxadiazinane ring in the title compound, C(18)H(18)N(2)O(4), is in a twisted boat conformation. The two carbonyl groups are orientated towards the same side of the mol-ecule. The dihedral angle between the planes of the benzene rings is 76.6?(3)°. Mol-ecules are sustained in the three-dimensional structure by a combination of C-H?O, C-H?? and ?-? [shortest centroid-centroid distance = 3.672?(6)?Å] inter-actions.

| S-EPMC2969466 | biostudies-literature

(5R)-3-(2-Chloro-acet-yl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one.

Project description:The 1,3,4-oxadiazinan-2-one ring in the title compound, C(12)H(13)ClN(2)O(3), is in a distorted half-chair conformation. The phenyl and chloro-acetyl groups occupy axial and equatorial positions, respectively, and lie to the opposite side of the mol-ecule to the N-bound methyl substituent. Mol-ecules are consolidated in the crystal structure by C-H⋯O inter-actions.

| S-EPMC3152093 | biostudies-literature

(E)-3-(4-Chloro-phen-yl)-1-(5-hy-droxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(20)H(17)ClO(3), each having an E configuration about the -C=C- bond. The dihedral angles between the two benzene rings in the two mol-ecules are 7.17 (11) and 9.82 (11)°. In both mol-ecules, the hy-droxy group is involved in an intra-molecular O-H⋯O hydrogen bond.

| S-EPMC3274975 | biostudies-literature

(1R,3S)-3-Hydroxy-meth-yl-N-isopropyl-2,2-dimethyl-cyclo-propane-carboxamide.

Project description:The asymmetric unit of the title compound, C(10)H(19)NO(2), prepared from (-)-1R-cis-caronaldehyde, contains two independent mol-ecules. In the crystal structure, inter-molecular O-H?O and O-H?N hydrogen bonds form an extensive three-dimensional hydrogen-bonding network.

| S-EPMC2980056 | biostudies-literature

[(1R,3S)-3-(1,3-Dithian-2-yl)-2,2-dimethyl-cyclo-prop-yl]diphenyl-methanol.

Project description:In the title compound, C(22)H(26)OS(2), prepared from (-)-1R-cis-caronaldehyde, the 1,3-dithiane ring adopts a chair conformation. An intra-molecular O-H?S hydrogen bond influences the mol-ecular conformation. In the crystal, weak inter-molecular C-H?S and C-H?O hydrogen bonds link the mol-ecules into chains propagating along [010].

| S-EPMC2969564 | biostudies-literature

[?-2,2'-Dimethyl-2,2'-(p-phenyl-ene)diprop-yl]bis-[chloridobis(2-methyl-2-phenyl-prop-yl)tin(IV)].

Project description:The mol-ecular structure of the title compound, [Sn(2)(C(10)H(13))(4)(C(14)H(20))Cl(2)], is a binuclear centrosymmetric complex, in which the Sn atoms are four-coordinated by three C atoms and one Cl atom in a distorted tetra-hedral geometry.

| S-EPMC2979286 | 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