Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) chloranilate.

ABSTRACT: IN THE TITLE COMPOUND [SYSTEMATIC NAME: bis-(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) 2,5-di-chloro-3,6-dioxo-cyclo-hexa-1,4-diene-1,4-diolate], 2C9H11N2O(+)·C6Cl2O4 (2-), the chloranil-ate anion lies about an inversion center. The 4-meth-oxy-3,4-di-hydro-quinazolin-1-ium cations are linked on both sides of the anion via bifurcated N-H?(O,O) and weak C-H?O hydrogen bonds, giving a centrosymmetric 2:1 aggregate. The 2:1 aggregates are linked by another N-H?O hydrogen bond into a tape running along [1-10]. The tapes are further linked by a C-H?O hydrogen bond into a layer parallel to the ab plane.

SUBMITTER: Gotoh K

PROVIDER: S-EPMC3884394 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) chloranilate.

Gotoh Kazuma K Ishida Hiroyuki H

Acta crystallographica. Section E, Structure reports online 20130831 Pt 9

IN THE TITLE COMPOUND [SYSTEMATIC NAME: bis-(4-meth-oxy-3,4-di-hydro-quinazolin-1-ium) 2,5-di-chloro-3,6-dioxo-cyclo-hexa-1,4-diene-1,4-diolate], 2C9H11N2O(+)·C6Cl2O4 (2-), the chloranil-ate anion lies about an inversion center. The 4-meth-oxy-3,4-di-hydro-quinazolin-1-ium cations are linked on both sides of the anion via bifurcated N-H⋯(O,O) and weak C-H⋯O hydrogen bonds, giving a centrosymmetric 2:1 aggregate. The 2:1 aggregates are linked by another N-H⋯O hydrogen bond into a tape running alo ...[more]

PMID: 24427103

Similar Datasets

8-Meth-oxy-3-methyl-3,4-di-hydro-2H-1,3-benzoxazine.

Project description:The title compound, C10H13NO2, crystallizes with two crystallographically independent mol-ecules of similar geometry in the asymmetric unit; the six-membered oxazine rings adopts a half-chair conformation. Neither hydrogen bonds nor ?-? inter-actions are observed in the crystal structure.

| S-EPMC3884293 | biostudies-literature

Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.

Project description:The asymmetric unit of the title salt, 2C17H21N2O2S(+)·C14H14O7P2 (2-), contains half of a centrosymmetric bis-(4-meth-oxy-phen-yl)di-phospho-nate anion and one 2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyri-din-5-ium cation. In the anion, the O atoms of the di-phospho-nate group are disordered over two positions with equal occupancies. In the cation, the ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753 (5):0.247 (5), and the tetra-hydro-pyridinium ring adopts a distorted half-chair conformation. In the crystal, the ions are linked by C-H⋯O, N-H⋯O and C-H⋯S hydrogen bonds into a three-dimensional network.

| S-EPMC3998403 | biostudies-literature

(2<i>E</i>)-2-(3,4-Di-meth-oxy-benzyl-idene)-3,4-di-hydro-naphthalen-1(2<i>H</i>)-one.

Project description:In the title chalcone derivative, C19H18O3, the cyclo-hexa-none ring adopts a distorted half-chair conformation and the dihedral angle between the aromatic rings is 52.20 (15)°. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into C(12) [001] chains.

| S-EPMC9462320 | biostudies-literature

15-Meth-oxy-14,15-di-hydro-andranginine.

Project description:The title polycyclic alkaloid, C22H26N2O3, an indole derivative obtained from Melodinus yunnanensis, comprises three chiral C atoms and crystallizes as a racemate. Its seven-membered heterocyclic ring has a twisted conformation, with the N atom within the plane of the indole moiety and with two adjacent C atoms deviating in opposite directions from its plane by 0.756 (3) (methyl-ene C) and -0.802 (3) Å (methine C). In the crystal, pairs of N-H⋯O hydrogen bonds connect the mol-ecules into centrosymmetric dimers.

| S-EPMC3684921 | biostudies-literature

2-[3,5-Bis(4-meth-oxy-phen-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-4,6-bis-(4-meth-oxy-phen-yl)pyrimidine.

Project description:In the title compound, C(35)H(32)N(4)O(4), the pyrazole ring forms a dihedral angle of 15.04?(8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95?(8) and 1.86?(7)° with its adjacent meth-oxy-substituted benzene rings, whereas the equivalent angles are 80.24?(9) and 11.55?(9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features ?-? inter-actions, the centroid-centroid distance between the pyrimidine and methoxyphenyl rings being 3.604?(1)?Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020?(3)?Å for the -CH(2)- carbon.

| S-EPMC3414322 | biostudies-literature

(Z)-5-(3,4,5-Tri-meth-oxy-styr-yl)-2,3-di-hydro-thieno[3,4-b][1,4]dioxine.

Project description:In the title compound, C17H18O5S, an analogue of the potent anti-cancer agent combretastatin A-4, the alkene C=C bond has a cis conformation and the C-C=C-C torsion angle is 9.0 (3)°. The dihedral angle between the benzene and thio-phene rings is 54.07 (4)°. The dioxene ring adopts a half-chair conformation, with the C atoms of the methyl-ene groups displaced by -0.325 (2) and 0.341 (3) Å from the plane of the other atoms. The C atoms of the two meta-meth-oxy groups are close to being coplanar with their attached benzene ring [displacements = -0.025 (2) and -0.196 (2) Å], whereas the C atom of the para-meth-oxy group is significantly displaced [by -1.107 (2) Å]. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into [0-11] chains, which feature two different types of R 2 (2)(6) loops.

| S-EPMC3998537 | biostudies-literature

2-(3,4-Di-meth-oxy-phen-yl)-4-(thio-phen-2-yl)-2,3-di-hydro-1,5-benzo-thia-zepine.

Project description:In the title compound, C21H19NO2S2, the seven-membered thia-zepine ring adopts a slightly distorted twist boat conformation. The dihedral angle between the benzene rings is 67.4 (2)°. The mean plane of the thio-phene ring is twisted by 59.3 (2) and 87.7 (2)° from the mean planes of the benezene rings. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(20) loops.

| S-EPMC3998289 | biostudies-literature

Crystal structure of 3,4-di-meth-oxy-phenol.

Project description:The title compound, C8H10O3, has two planar mol-ecules in the asymmetric unit possessing mean deviations from planarity of 0.051 and 0.071 Å. In the crystal, there are two distinct infinite chains, both along [010]. The chains are formed by O-H⋯O inter-actions between the phenol and both the 3-meth-oxy and the 4-meth-oxy groups.

| S-EPMC4719955 | biostudies-literature

Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

Project description:In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].

| S-EPMC4719928 | biostudies-literature

Methyl 3,4-bis-(cyclo-propyl-meth-oxy)benzoate.

Project description:The title compound, C(16)H(20)O(4), was obtained unintentionally as the byproduct of an attempted synthesis of methyl 3-(cyclo-propyl-meth-oxy)-4-hy-droxy-benzoate. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions.

| S-EPMC3089130 | 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