Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-[Chloro-(phen-yl)meth-yl]-6-methyl-1,2-benzoxazole.

ABSTRACT: The title compound, C(15)H(12)ClNO, is a functionalized 1,2-benzoxazole with a chloro-(phen-yl)methyl substituent. The mol-ecule is V-shaped, the dihedral angle between the mean plane of the 1,2-benzoxazole system [maximum deviation = 0.023?(3)?Å for the N atom] and the phenyl ring being 70.33?(14)°. There are no hydrogen-bonding inter-actions in the crystal structure, which is stabilized by van der Waals inter-actions only.

SUBMITTER: Kayalvizhi M

PROVIDER: S-EPMC3247399 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-[Chloro-(phen-yl)meth-yl]-6-methyl-1,2-benzoxazole.

Kayalvizhi M M Vasuki G G Ramamurthi K K Veerareddy A A Laxminarasimha G G

Acta crystallographica. Section E, Structure reports online 20111022 Pt 11

The title compound, C(15)H(12)ClNO, is a functionalized 1,2-benzoxazole with a chloro-(phen-yl)methyl substituent. The mol-ecule is V-shaped, the dihedral angle between the mean plane of the 1,2-benzoxazole system [maximum deviation = 0.023 (3) Å for the N atom] and the phenyl ring being 70.33 (14)°. There are no hydrogen-bonding inter-actions in the crystal structure, which is stabilized by van der Waals inter-actions only. ...[more]

PMID: 22220017

Similar Datasets

3-{[6-(4-Chloro-phen-yl)imidazo[2,1-b][1,3,4]thia-diazol-2-yl]meth-yl}-1,2-benzoxazole.

Project description:In the title compound, C(18)H(11)ClN(4)OS, the benzisoxazole and imidazothia-diazole rings are inclined at an angle of 23.81 (7)° with respect to each other. The imidazothia-diazole and chloro-phenyl rings make a dihedral angle of 27.34 (3)°. In the crystal, inter-molecular C-H⋯N inter-actions generate a chain along the c axis and C-H⋯O inter-actions form centrosymmetric dimers resulting in an R(2) (2)(26) graph-set motif. Moreover, the C-H⋯N and S⋯N [3.206 (4) Å] inter-actions links the mol-ecules into R(7) ring motifs. The packing is further stabilized by π-π stacking inter-actions between the thia-diazole rings with a shortest centroid-centroid distance of 3.497 (3) Å. In addition, C-H⋯π inter-actions are observed in the crystal structure.

| S-EPMC3052169 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4-(4-chloro-phen-yl)-5-methyl-3-{4-[(2-methyl-phen-yl)meth-oxy]phen-yl}-1,2-oxazole.

Project description:In the title compound, C24H20ClNO2, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15.1 (2)°, respectively, with the 5-methyl-1,2-oxazole ring. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N, C-H⋯Cl, C-H⋯π contacts and π-π stacking inter-actions between the phenyl-ene groups. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%), H⋯C/C⋯H (22.2%), Cl⋯H/H⋯Cl (8.8%), H⋯O/O⋯H (8.2%) and H⋯N/N⋯H (5.1%) inter-actions.

| S-EPMC8025860 | biostudies-literature

3-{[5-(4-Bromo-phen-yl)imidazo[2,1-b][1,3,4]thia-diazol-2-yl]meth-yl}-1,2-benzoxazole.

Project description:In the title compound, C(18)H(11)BrN(4)OS, the imidazothia-diazole and benzisoxazole rings are individually planar with maximum deviations of 0.025?(3) 0.015?(4)?Å, respectively, and are inclined at an angle of 23.51?(7)° with respect to each other. The planes of the imidazothia-diazole and bromo-phenyl rings are inclined at an angle of 27.34?(3)°. In the crystal, inter-molecular C-H?N inter-actions result in chains of mol-ecules along the b and c axes. Moreover, C-H?O inter-actions result in centrosymmetric head-to-head dimers with R(2) (2)(24) graph-set motifs. The mol-ecular packing is further stabilized by ?-? stacking inter-actions between the imidazole rings with a shortest centroid-centroid distance of 3.492?(3)?Å. In addition, C-H?? inter-actions are observed in the crystal structure.

| S-EPMC3050133 | biostudies-literature

4-[(3-Chloro-2-methyl-phen-yl)imino-meth-yl]phenol.

Project description:In the title compound, C(14)H(12)ClNO, the dihedral angle between the aromatic rings is 39.84?(7)°. In th crystal, mol-ecules are connected by O-H?N hydrogen bonds into chains parallel to [001]. In addition, a C-H?? contact occurs.

| S-EPMC3515282 | biostudies-literature

2-[(E)-(5-Chloro-2-methyl-phen-yl)imino-meth-yl]-4-methyl-phenol.

Project description:In the mol-ecule of the title Schiff base compound, C15H14ClNO, the two benzene rings are twisted with respect to each other, with a dihedral angle of 35.0 (3)°; an intra-molecular O-H⋯N hydrogen bond occurs. In the crystal, weak C-H⋯π inter-actions between methyl groups and chloro-phenyl rings link the mol-ecules into supra-molecular chains running along the a axis.

| S-EPMC3793828 | biostudies-literature

2-[(E)-(2-Chloro-phen-yl)imino-meth-yl]-6-methyl-phenol.

Project description:The title compound, C(14)H(12)ClNO, a Schiff base derived from 3-methyl-salicyl-aldehyde, crystallizes in the phenol-imine tautomeric form with an E conformation for the imine functionality. The mol-ecule is not planar, the dihedral angle between the aromatic rings being 36.38 (5)°. The hy-droxy H atom is involved in a strong intra-molecular O-H⋯N hydrogen bond, generating an S(6) ring.

| S-EPMC3008053 | biostudies-literature

(E)-2-[(2-Chloro-phen-yl)imino-meth-yl]-4-methyl-phenol.

Project description:The mol-ecule of the title compound, C(14)H(12)ClNO, adopts the enol-imine tautomeric form, with an intra-molecular O-H⋯N hydrogen bond. In the mol-ecule, the two benzene rings are twisted with respect to each other by 30.6 (2)°. The crystal structure is stabilized by inter-molecular C-H⋯π inter-actions.

| S-EPMC2960362 | biostudies-literature

(E)-Methyl 3-(4-chloro-phen-yl)-2-{2-[(E)-(hy-droxy-imino)-meth-yl]phen-oxy-meth-yl}acrylate.

Project description:In the title compound, C(18)H(16)ClNO(4), the dihedral angle between the mean planes through the aromatic rings is 83.8?(8)°. The hy-droxy-ethanimine group is essentially coplanar with the ring to which it is attached [O-N-C-C torsion angle = -177.96?(13)°]. The mol-ecules are linked into centrosymmetric R(2) (2)(6) dimers via O-H?N hydrogen bonds. The crystal packing is further stabilized by C-H?O inter-actions.

| S-EPMC3201559 | biostudies-literature

Crystal structures of methyl (E)-3-(2-chloro-phen-yl)-2-({2-[(E)-2-nitro-vin-yl]phen-oxy}meth-yl)acrylate and methyl (E)-2-({4-chloro-2-[(E)-2-nitro-vin-yl]phen-oxy}meth-yl)-3-(2-chloro-phen-yl)acrylate.

Project description:The title compounds, C19H16ClNO5, (I), and C19H15Cl2NO5, (II), both crystallize in the monoclinic space group P21/n. They differ essentially in the orientation of the methyl acetate group, with the C=O bond directed towards the NO2 group in (I) but away from it in (II). In compound (I), the mean plane of the methyl acrylate unit is planar, with a maximum deviation of 0.0044 (2) Å for the methyl C atom, while in (II) this deviation is 0.0147 Å. The inter-planar angles between the two aromatic rings are 74.87 (9) and 75.65 (2)° for compounds (I) and (II), respectively. In both compounds, the methyl acrylate and nitro-vinyl groups each adopt an E conformation about the C=C bond. In the crystal of (I), mol-ecules are linked by C-H⋯O hydrogen bonds forming chains along the b axis. The chains are linked via C-H⋯Cl hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via C-H⋯π inter-actions, forming a three-dimensional structure. In the crystal of (II), mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(30) ring motif. The dimers are linked via C-H⋯O hydrogen bonds, forming sheets parallel to the ac plane and enclosing R 4 (4)(28) ring motifs. The sheets are linked via parallel slipped π-π inter-actions (inter-centroid distances are both ca 3.86 Å), forming a three-dimensional structure.

| S-EPMC4770962 | biostudies-literature

Crystal structure of 2-[chloro-(4-meth-oxy-phen-yl)meth-yl]-2-(4-meth-oxy-phen-yl)-5,5-di-methyl-cyclo-hexane-1,3-dione.

Project description:In the title compound, C23H25ClO4, the cyclo-hexane ring adopts a chair conformation with the 4-meth-oxy-phenyl substituent in an axial position and the chloro-(4-meth-oxy-phen-yl)methyl substituent in an equatorial position. The packing features inversion dimers formed by pairs of C-H⋯O contacts and strands along [100] and [010] established by further C-H⋯O and C-H⋯Cl contacts, respectively.

| S-EPMC4778832 | 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