Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-[2-(6-chloro-pyrimidin-4-yl-oxy)phen-yl]-3,3-dimethoxy-propanoate.

ABSTRACT: In the title compound, C(16)H(17)ClN(2)O(5), the dihedral angle between the aromatic rings is 77.36?(4)°. An intra-molecular C-H?O inter-action results in the formation of a planar [r.m.s. deviation = 0.103 (2) Å] five-membered ring, which is oriented at a dihedral angle of 4.84?(4)° with respect to the adjacent benzene ring. In the crystal structure, weak intermolecular C-H?? inter-actions are found.

SUBMITTER: Sheng C

PROVIDER: S-EPMC2970010 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-[2-(6-chloro-pyrimidin-4-yl-oxy)phen-yl]-3,3-dimethoxy-propanoate.

Sheng Chao C Xu Qing-Bing QB Liu Yuan-Yuan YY Zhu Hong-Jun HJ

Acta crystallographica. Section E, Structure reports online 20090808 Pt 9

In the title compound, C(16)H(17)ClN(2)O(5), the dihedral angle between the aromatic rings is 77.36 (4)°. An intra-molecular C-H⋯O inter-action results in the formation of a planar [r.m.s. deviation = 0.103 (2) Å] five-membered ring, which is oriented at a dihedral angle of 4.84 (4)° with respect to the adjacent benzene ring. In the crystal structure, weak intermolecular C-H⋯π inter-actions are found. ...[more]

PMID: 21577532

Similar Datasets

(S)-Ethyl 2-[4-(6-chloro-quinoxalin-2-yl-oxy)phen-oxy]propanoate.

Project description:In the mol-ecule of the title compound, C(19)H(17)ClN(2)O(4), the quinoxaline ring system is planar [maximum deviation = 0.013 (3) Å] and oriented at a dihedral angle of 80.18 (3)° with respect to the benzene ring. In the crystal structure, inter-molecular C-H⋯N inter-actions link mol-ecules into chains. π-π contacts between the quinoxaline systems [centroid-centroid distance = 3.654 (1) Å] may further stabilize the structure.

| S-EPMC2969970 | biostudies-literature

Ethyl 2-(4-chloro-phen-yl)-3-(3,5-dimethoxy-phen-oxy)acrylate.

Project description:The title compound, C(19)H(19)ClO(5), displays a dihedral angle of 74.7 (3)° between the mean planes of the 4-chloro-phenyl and phenol rings.

| S-EPMC2959914 | biostudies-literature

Methyl 3-(4-{6-methyl-4-[3-(trifluoro-meth-yl)phen-yl]pyridazin-3-yl-oxy}phen-yl)propanoate.

Project description:In the title compound, C(22)H(19)F(3)N(2)O(3), the benzene rings of the trifluoro-methyl-phenyl and benzoyl-phenyl groups form dihedral angles of 41.89?(10) and 67.44?(10)°, respectively, with the pyridazine ring. The methyl-propanoate group is nearly coplanar with the attached benzene ring [dihedral angle = 3.9?(2)°]. The trifluoro-methyl group is disordered over two positions; the site-occupancy factors are ca 0.64 and 0.36. In the crystal structure, inversion-related mol-ecules are linked through C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC2961364 | biostudies-literature

3,3'-{[(Biphenyl-2,2'-di-yl)bis-(methyl-ene)]bis-(-oxy)}bis-[N-(4-chloro-phen-yl)benzamide].

Project description:In the title compound, C40H30Cl2N2O4, the two benzene rings of the biphenyl unit are twisted with respect to each other, making a dihedral angle of 73.07?(4)°. The benzene rings of the benzamide groups form dihedral angles of 77.09?(5) and 55.48?(6)° with the central biphenyl moiety. In the crystal, mol-ecules are linked through N-H?O hydrogen bonds to form a fused R 2 (2)(38) ring motif which forms a supermolecular ribbon network extending along the [100] plane. In the two 4-chloro-phenyl rings, the five C atoms and their attached H atoms are disordered over two sets of sites, with site-occupancy factors of 0.657?(15):0.343?(15) and 0.509?(13):0.491?(13).

| S-EPMC3685066 | biostudies-literature

2-Chloro-8-methyl-3-[(pyrimidin-4-yl-oxy)meth-yl]quinoline.

Project description:In the title compound, C(15)H(12)ClN(3)O, the quinoline ring system is essentially planar, with a maximum deviation of 0.017?(1)?Å. The crystal packing is stabilized by ?-? stacking inter-actions between the quinoline rings of adjacent mol-ecule, with a centroid-centroid distance of 3.5913?(8)?Å. A weak C-H?? contact is also observed between mol-ecules.

| S-EPMC2979073 | biostudies-literature

(RS)-(2-Bromo-4-fluoro-anilino)[2-(4,6-dimethoxy-pyrimidin-2-yl-oxy)phen-yl]acetonitrile.

Project description:In the title compound, C(20)H(16)BrFN(4)O(3), the pyrimidine and 2-bromo-4-fluoro-phenyl rings are twisted away from the central benzene ring, making dihedral angles of 77.7?(1) and 85.5?(1), respectively. A pair of C-H?F inter-actions is involved in an R(2) (2)(8) motif, linking the mol-ecules into dimers. These ring motifs are situated about the crystallographic centres of symmetry. C-H?O hydrogen bonds link the dimers into chains running parallel to [11]. Additionally, a weak C-F??-electron ring inter-action was observed in the crystal packing [F?Cg = 3.459?(4)?Å; Cg is the centroid of the pyrimidine ring]. There is also an intra-molecular N-H?Br inter-action in the structure.

| S-EPMC2970001 | biostudies-literature

4-(4-Chloro-phen-yl)-6-(methyl-sulfan-yl)pyrimidin-2-amine.

Project description:In the title compound, C(11)H(10)ClN(3)S, the dihedral angle between the benzene and pyrimidine rings is 3.99?(4)°. In the crystal, inter-molecular N-H?N hydrogen bonds link the mol-ecules into ribbons of R(2) (2)(8) rings parallel to [100]. Weak C-H?S contacts connect adjacent ribbons into a two-dimensional undulating layer-like structure extending parallel to (110). The benzene and pyrimidine rings of adjacent mol-ecules have the offset face-to-face ?-? stacking inter-actions in a zigzag fashion along the c axis, with perpendicular ring distances of 3.463 and 3.639?Å, and a dihedral angle between the planes of 3.99?(2)°. The distance between the ring centroids is 4.420?(2)?Å.

| S-EPMC2977289 | biostudies-literature

N-(4,6-Dimeth-oxy-pyrimidin-2-yl)-2-(3-methyl-phen-yl)acetamide.

Project description:In the title compound, C(15)H(17)N(3)O(3), the dihedral angle between the pyrimidine and benzene rings is 87.0?(7)°. In the crystal, mol-ecules are linked into inversion dimers with R(2) (2)(8) graph-set motifs by a pair of N-H?O hydrogen bonds. Weak C-H?O hydrogen bonds and inter-molecular ?-? inter-actions [centroid-centroid distance = 3.544?(1)?Å] are also observed.

| S-EPMC3254559 | biostudies-literature

3,3-Bis[(4-chloro-phen-yl)sulfan-yl]-1-methyl-piperidin-2-one.

Project description:The piperidone ring in the title compound, C(18)H(17)Cl(2)NOS(2), has a distorted half-chair conformation. The S-bound benzene rings are approximately perpendicular to and splayed out of the mean plane through the piperidone ring [dihedral angles = 71.86?(13) and 46.94?(11)°]. In the crystal, C-H?O inter-actions link the mol-ecules into [010] supra-molecular chains with a helical topology. C-H?Cl and C-H?? inter-actions are also present.

| S-EPMC3007065 | biostudies-literature

9-[(2,6-Dimethoxy-phen-oxy)carbon-yl]-10-methyl-acridinium trifluoro-methane-sulfonate.

Project description:In the crystal structure of the title compound, C(23)H(20)NO(4) (+)·CF(3)SO(3) (-), the cations are linked through C-H⋯O, C-H⋯π and π-π inter-actions [centroid-centroid distances = 3.641 (2) and 3.885 (2) Å]. The cation and the anion are held together by C-H⋯O and S-O⋯π inter-actions. The acridine ring system and the benzene ring in the cation are oriented at a dihedral angle of 8.7 (1)°. The carb-oxy group is twisted at an angle of 83.2 (1)° relative to the acridine skeleton.

| S-EPMC2968902 | 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