Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Methyl-1,3-benzoxazol-4-yl diphenyl-phosphinate.

ABSTRACT: The title compound, C(20)H(16)NO(3)P, was synthesized by the addition of diphenyl-phosphine chloride to a tetra-hydro-furan solution of Et(3)N and 2-methyl-1,3-benzoxazol-4-ol at 233?K. In the mol-ecule, the almost planar (r.m.s. deviation = 0.010?Å) benzoxazole moiety is attached to the slightly distorted tetra-hedral P atom [C-P-C-C torsion angle = 132.20?(18)°]. The crystal structure does not exhibit any significant inter-molecular inter-actions.

SUBMITTER: Kleinhans DJ

PROVIDER: S-EPMC3051727 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Methyl-1,3-benzoxazol-4-yl diphenyl-phosphinate.

Kleinhans Dewald J DJ

Acta crystallographica. Section E, Structure reports online 20110112 Pt 2

The title compound, C(20)H(16)NO(3)P, was synthesized by the addition of diphenyl-phosphine chloride to a tetra-hydro-furan solution of Et(3)N and 2-methyl-1,3-benzoxazol-4-ol at 233 K. In the mol-ecule, the almost planar (r.m.s. deviation = 0.010 Å) benzoxazole moiety is attached to the slightly distorted tetra-hedral P atom [C-P-C-C torsion angle = 132.20 (18)°]. The crystal structure does not exhibit any significant inter-molecular inter-actions. ...[more]

PMID: 21523022

Similar Datasets

2-(2H-Benzotriazol-2-yl)-4-methyl-phenyl diphenyl-phosphinate.

Project description:In the title mol-ecule, C(25)H(20)N(3)O(2)P, the dihedral angle between the mean planes of the benzotriazol ring system and the N-bonded benzene ring is 45.8 (2)°. All but one of the angles at the P atom show slight distortions from an ideal tetra-hedral geometry.

| S-EPMC2977509 | biostudies-literature

2-(1,3-Benzoxazol-2-yl)guanidinium chloride.

Project description:The non-H atoms of the cation of the title salt, C(8)H(9)N(4)O(+)·Cl(-), are approximately co-planar (r.m.s. deviation = 0.024?Å) with one amino group forming an intra-molecular hydrogen bond to the tertiary N atom of the benzoxazole fused-ring system. The cations and anions are linked by cyclic R(2) (1)(6) N-H?Cl hydrogen-bonding associations, generating linear chains running along the a-axis direction.

| S-EPMC3247517 | biostudies-literature

rac-{[2-(Diphenyl-thio-phosphor-yl)ferrocen-yl]meth-yl}dimethyl-ammonium diphenyl-dithio-phosphinate.

Project description:2-(Diphenyl-thio-phosphino)dimethyl-amino-methyl-ferrocene is a key inter-mediate in the synthesis of various ferrocenyl ligands. During one such synthesis, the title compound, [Fe(C(5)H(5))(C(20)H(22)NPS)](C(12)H(10)PS(2)), was isolated as a by-product. It is built up by association of (2-(diphenyl-phosphino)ferrocen-yl)meth-yl)dimethyl-ammonium cations and diphenyl-phosphino dithio-ate anions. N-H?S, C-H?S and C-H?? inter-actions link the anions and cations. Each anion-cation pair is linked two by two through C-H?? inter-actions, forming pseudo dimers.

| S-EPMC3343798 | biostudies-literature

2-(2-Methyl-1,3-dioxolan-2-yl)-1,1-diphenyl-ethanol.

Project description:The mol-ecules of the title compound, C(18)H(20)O(3), display an intra-molecular O-H?O hydrogen bond between the hydr-oxy donor and a ketal O-atom acceptor. In the crystal, inter-molecular C-H?? inter-actions connect adjacent mol-ecules into chains parallel to the b axis.

| S-EPMC2980271 | biostudies-literature

2-[3-(Methyl-diphenyl-silyl)prop-yl]isoindoline-1,3-dione.

Project description:In the title compound, C(24)H(23)NO(2)Si, the dihedral angle between the planes of the phenyl rings attached to the Si atom is 80.78?(10)°. In the crystal, the mol-ecules form sheets lying perpendicular to [101] via C-H?O inter-actions. These sheets are stacked and linked in a three-dimensional framework by additional C-H?O inter-actions in the [10] direction.

| S-EPMC2980052 | biostudies-literature

1,1,2,2-Tetra-kis(1,3-benzoxazol-2-yl)ethene.

Project description:The title compound, C(30)H(16)N(4)O(4), reveals [Formula: see text] crystallographic and mol-ecular symmetry and accordingly the asymmetric unit comprises one half-mol-ecule. The dihedral angle between the planes of the two geminal benzoxazole rings is 74.39?(5)°. The packing features weak C-H?N and ?-? inter-actions [centroid-centroid distance = 3.652?(1)?Å].

| S-EPMC3213467 | biostudies-literature

Ethyl 1-[2-(1,3-benzoxazol-2-ylsulfan-yl)acet-yl]-4-hy-droxy-2,6-diphenyl-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

Project description:In the title compound, C(29)H(26)N(2)O(5)S, the piperidine ring adopts a half-chair conformation. The phenyl rings are oriented at dihedral angles of 75.76 (12) and 86.64 (9)° with respect to the best plane through the piperidine ring. The dihedral angle between the two phenyl rings is 30.81 (13)°. The benzoxazole ring system is approximately planar [maximum deviation = 0.016 (4) Å]. The atoms of the ethyl side chain are disordered over two sets of sites [site occupancies = 0.376 (9) and 0.624 (9)]. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) motif. The crystal packing is stabilized by inter-molecular C-H⋯O inter-actions, generating a chain running along the a axis.

| S-EPMC3151913 | biostudies-literature

2-(1,3-Benzoxazol-2-yl)-1-phenyl-ethenyl benzoate.

Project description:In the title mol-ecule, C(22)H(15)NO(3), the configuration about the ethyl-enic double bond is Z configuration and it is approximately coplanar with the adjacent phenyl ring and benzoxazole ring system as indicated by the C(H)=C(O)-C(phen-yl)-C(phen-yl) and O(benzoxazole)-C-C(H)=C(O) torsion angles of 179.88?(15) and 5.7?(2)°, respectively. The dihedral angle between the essentially planar (r.m.s. deviation = 0.080?Å) 2-(1,3-benzoxazol-2-yl)-1-phenyl-ethenyl group and the benzoate phenyl ring is 61.51?(6)°. A short intra-molecular O?O non-bonded inter-action of 2.651?(2)?Å is present.

| S-EPMC3201545 | biostudies-literature

2-(1,3-Benzoxazol-2-ylsulfan-yl)-1-phenyl-ethanone.

Project description:In the title compound, C(15)H(11)NO(2)S, a new thio-benzoxazole derivative, the dihedral angle between the benzoxazole ring and the phenyl ring is 9.91 (9)°. An inter-esting feature of the crystal structure is the short C⋯S [3.4858 (17) Å] contact, which is shorter than the sum of the van der Waals radii of these atoms. In the crystal structure, mol-ecules are linked together by zigzag inter-molecular C-H⋯N inter-actions into a column along the a axis. The crystal structure is further stabilized by inter-molecular π-π inter-actions [centroid-centroid = 3.8048 (10) Å].

| S-EPMC2970099 | biostudies-literature

2-[(Cyclo-penta-1,3-dien-2-yl)diphenyl-meth-yl]-1-methyl-1H-imidazole.

Project description:The title compound, C(22)H(20)N(2), (Ib), forms along with 2-[(cyclo-penta-1,3-dien-1-yl)diphenyl-meth-yl]-1-methyl-1H-imid-azole, (Ia), which differs with respect to the position of the double-bonds in the C(5)H(5) ring, in an approximately 3:7 ratio (Ia:Ib; NMR spectroscopy data). However, in a single crystal, only compound (Ib) is present. H atoms of the CH(2) group (C(5)H(5) ring) were found from the difference Fourier synthesis and refined isotropically using the riding model. Hypothesis on possible presence of the (Ia) isomer in crystal lattice (model with a C(5)H(5) ring disordered between two positions) was especially checked and rejected due to its inconsistency. In the crystal structure, no significant hydrogen-bonding inter-actions between the CH(2) groups of the C(5)H(5) rings and nonsubstituted N-atoms of the imidazole rings were observed. Despite the fact that the chemically achiral compound (I) crystallizes in a chiral space group P2(1)2(1)2(1), neither the absolute structure determination nor assignment of the inversion twinning was possible in the absence of a heavy atom.

| S-EPMC2979705 | 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