Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Oxo-1,6-dihydro-pyridazine-3-carbaldehyde monohydrate.

ABSTRACT: In the title hydrate, C(5)H(4)N(2)O(2)·H(2)O, the pyridazine ring is essentially planar, with an r.m.s. deviation of 0.0025 Å. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into a one-dimensional chain.

SUBMITTER: Wang L

PROVIDER: S-EPMC3414938 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-Oxo-1,6-dihydro-pyridazine-3-carbaldehyde monohydrate.

Wang Lei L

Acta crystallographica. Section E, Structure reports online 20120718 Pt 8

In the title hydrate, C(5)H(4)N(2)O(2)·H(2)O, the pyridazine ring is essentially planar, with an r.m.s. deviation of 0.0025 Å. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into a one-dimensional chain. ...[more]

PMID: 22904925

Similar Datasets

2-Amino-5-bromo-pyridinium 6-oxo-1,6-dihydro-pyridine-2-carboxyl-ate monohydrate.

Project description:In the crystal structure of the title salt, C(5)H(6)BrN(2) (+)·C(6)H(4)NO(3) (-)·H(2)O, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via O-H⋯O, N-H⋯O, N-H⋯Br and C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The water mol-ecules self-assemble through O-H⋯O hydrogen bonds, forming one-dimensional supra-molecular chains along the a axis, with graph-set notation C(2) (2)(4).

| S-EPMC3008071 | biostudies-literature

2-Amino-5-methyl-pyridinium 6-oxo-1,6-dihydro-pyridine-2-carboxyl-ate.

Project description:The anion of the title salt, C(6)H(9)N(2) (+)·C(6)H(4)NO(3) (-), undergoes an enol-to-keto tautomerism during the crystallization. In the crystal structure, the cation and anion are held together by a relatively short N-H⋯O hydrogen bond, and the two anions are further connected to each other by a pair of N-H⋯O hydrogen bonds with an R(2) (2)(8) ring motif, thus forming a centrosymmetric 2 + 2 aggregate. The aggregates are further linked through weak N-H⋯O and C-H⋯O hydrogen bonds, resulting a three-dimensional network.

| S-EPMC3515249 | biostudies-literature

1-(2-Oxo-3,4-dihydro-2H-1,3-benzoxazin-4-yl)urea monohydrate.

Project description:The organic molecule in the title hydrate, C(9)H(9)N(3)O(3)·H(2)O, was obtained by the condenstation of salicylic aldehyde with urea in acetonitrile. The oxazine ring adopts a slightly distorted sofa conformation, with the N atom deviating from the plane passing through the other atoms of the ring by 0.267 (2) Å. The crystal structure displays inter-molecular N-H⋯O and O-H⋯O hydrogen bonding.

| S-EPMC3007927 | biostudies-literature

Ethyl 3-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[2,3-d]pyridazine-2-carboxyl-ate.

Project description:The title compound, C(10)H(11)N(3)O(3), was synthesized by the reaction of 3,5-bis-(ethoxy-carbon-yl)-2-formyl-4-methyl-1H-pyrrole and hydrazine hydrate. The angle between the pyrrole ring and the pyridazinone ring is 0.93?(9)°. In the crystal, inter-molecular N-H?O and N-H?N hydrogen-bond inter-actions link the mol-ecules into a two-dimensional network.

| S-EPMC2979812 | biostudies-other

2-Amino-5-chloro-pyridinium 6-oxo-1,6-dihydro-pyridine-2-carboxyl-ate 0.85-hydrate.

Project description:In the title salt, C(5)H(6)ClN(2) (+)·C(6)H(4)NO(3) (-)·0.85H(2)O, the pyridin-ium ring is planar, with a maximum deviation of 0.010 (2) Å. In the crystal structure, the cations, anions and water mol-ecules are linked via N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3007856 | biostudies-literature

1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate.

Project description:In the title hydrated mol-ecular salt, C(11)H(14)N(3)O(+)·Br(-)·H(2)O, the Br(-) anion is split and appears as two independent half-occupied Br(-) anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014 Å) is 62.43 (7)°. In the crystal, the components are connected via O-H⋯Br and N-H⋯O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001].

| S-EPMC3379513 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzo-thia-zin-4-yl)acetic acid monohydrate.

Project description:In the title compound, C(10)H(9)NO(3)S·H(2)O, the thio-morpholine ring exists in a conformation inter-mediate between twist-boat and half-chair. An inter-molecular O-H⋯O hydrogen bond links the acid and water mol-ecules together. In the crystal packing, inter-molecular O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2970497 | biostudies-literature

3-Amino-2-methyl-4-oxo-3,4-dihydro-quinazolin-1-ium p-toluene-sulfonate monohydrate.

Project description:In the title hydrated mol-ecular salt, C(9)H(10)N(3)O(+)·C(7)H(7)O(3)S(-)·H(2)O, the cation is protonated at a quinazolinone N atom and an intra-molecular N-H⋯O hydrogen bond occurs. In the crystal structure, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds and C-H⋯O, C-H⋯π and weak aromatic π-π stacking inter-actions [centroid-centroid separations = 3.8648 (12) and 3.9306 (13) Å] help to establish the packing; a short S=O⋯π contact is also seen.

| S-EPMC2977733 | biostudies-literature

N-Cyclo-pentyl-3-(4-hydr-oxy-6-oxo-1,6-dihydro-pyrimidin-5-yl)-3-p-tolyl-propanamide.

Project description:In the mol-ecule of the title compound, C(19)H(23)N(3)O(3), the six-membered rings are oriented at a dihedral angle of 73.06 (3)°. The cyclo-pentyl ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules. In the tolyl ring, the H atoms and all but one of the C atoms are disordered over two positions and were refined with occupancies of 0.51 (3) and 0.49 (3).

| S-EPMC2968560 | biostudies-literature

N-Cyclo-hexyl-3-(4-hydr-oxy-6-oxo-1,6-dihydro-pyrimidin-5-yl)-3-p-tolyl-propanamide.

Project description:In the mol-ecule of the title compound, C(20)H(25)N(3)O(3), the aromatic rings are oriented at a dihedral angle of 88.36 (3)°. The cyclo-hexane ring adopts a chair conformation. In the crystal structure, inter-molecular N-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules. C-H⋯π inter-actions are also present.

| S-EPMC2968226 | 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