Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Melaminium 2,4,6-trihydroxy-benzoate dihydrate.

ABSTRACT: In the title compound, C(3)H(7)N(6) (+)·C(7)H(5)O(5) (-)·2H(2)O, the melaminium and benzoate ions are approximately planar (r.m.s. deviation of the non-hydrogen atoms is 0.093 Å) and there is a strong C(2) (2)(8) hydrogen-bonding embrace between them. The centre of symmetry generates a second acid-base pair which is bound to the first by a C(2) (2)(8) (N-H⋯N) embrace common between melamine mol-ecules in similar compounds. Further extensive hydrogen bonding assembles the components into a three-dimensional hydrogen-bonded network.

SUBMITTER: Prior TJ

PROVIDER: S-EPMC2969927 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Bis(melaminium) tartrate dihydrate.

Project description:In the title compound, 2C(3)H(7)N(6) (+)·C(4)H(4)O(6) (2-)·2H(2)O, in which the complete anion is generated by crystallographic twofold symmetry, there are O-H?O, N-H?O and N-H?N hydrogen-bonding inter-actions between neighbouring moieties, forming layers parallel to the bc plane. In addition, ?-? contacts [centroid-centroid distance = 3.6541?(9)?Å] between the six-membered rings of the melamine cations are observed.

| S-EPMC2968909 | biostudies-other

Bis(melaminium) succinate succinic acid monosolvate dihydrate.

Project description:The asymmetric unit of the solvated title salt, 2C(3)H(7)N(6) (+)·C(4)H(4)O(4) (2-)·C(4)H(6)O(4)·2H(2)O, contains one essentially planar melaminium (2,4,6-triamino-1,3,5-triazin-1-ium) cation (r.m.s. deviation of the non-H atoms = 0.0097 Å), one-half of a succinate anion, one-half of a succinic acid solvent mol-ecule and one water molecule of crystallization; full mol-ecules are generated by inversion symmetry. Supra-molecular layers parallel to (12-1) are formed through extensive inter-molecular hydrogen bonding of the types O-H⋯O, N-H⋯N and N-H⋯O between the components.

| S-EPMC3414998 | biostudies-literature

(E)-N'-(2,4,6-Trihydroxy-benzyl-idene)isonicotinohydrazide sesquihydrate.

Project description:In the title compound, C(13)H(11)N(3)O(4)·1.5H(2)O, the pyridine ring forms a dihedral angle of 1.50?(6)° with the benzene ring. An intra-molecular O-H?N hydrogen bond forms a six-membered ring with an S(6) ring motif. In the crystal structure, one water mol-ecule is disordered over two positions around an inversion centre with site-occupancy factors of 0.5. Inter-molecular O-H?N, O-H?O, N-H?O and C-H?O hydrogen bonds consolidate the structure into a three dimensional network. A ?-? stacking inter-action with a centroid-centroid distance of 3.5949?(7)?Å is also present.

| S-EPMC2979176 | biostudies-literature

2,4,6-Trinitro-phenyl benzoate.

Project description:In the title mol-ecule, C13H7N3O8, the phenyl and benzene rings are rotated from the mean plane of the central ester group by 18.41?(9) and 81.80?(5)°, respectively. The dihedral angle between the rings is 80.12?(14)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [010].

| S-EPMC3589064 | biostudies-literature

2,4,6-Trinitro-phenyl 4-methyl-benzoate.

Project description:In the title compound, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 69.02?(5)°. The central ester group is rotated by 25.86?(9)° relative to the p-tolyl group. In the crystal, the mol-ecules are linked by C-H?O inter-actions into helical chains along [010].

| S-EPMC3515213 | biostudies-literature

2,4,6-Trinitro-phenyl 4-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46?(5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78?(16)° for the first ortho, 28.4?(4) and 17.4?(4)° for the second (disordered) ortho and 3.58?(16)° for the para nitro group. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229?Å) and forms dihedral angles of 7.37?(14)° with the chloro-substituted benzene ring and 69.85?(6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3629618 | biostudies-literature

2,4,6-Trinitro-phenyl 3-methyl-benzoate.

Project description:In the title benzoate derivative, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 87.48 (5)°. The central ester unit forms an angle of 19.42 (7)° with the methyl-benzene ring, indicating a significant twist. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming a helical chain along [010].

| S-EPMC3393988 | biostudies-literature

N'-(5-Bromo-2-hydroxy-benzyl-idene)-3,4,5-trihydroxy-benzohydrazide dihydrate.

Project description:The title compound, C(14)H(11)BrN(2)O(5)·2H(2)O, crystallizes as hydrogen-bonded sheets. The 2-hydr-oxy group on the benzyl-idene group forms an intra-molecular hydrogen bond to the N atom of the C=N double bond. The amino N atom is a hydrogen-bond donor to a water mol-ecule. The hydr-oxy group on the benzohydrazide group is a hydrogen-bond donor to one acceptor site, whereas each water mol-ecule is a hydrogen-bond donor to two acceptor sites.

| S-EPMC2962201 | biostudies-literature

N'-(5-Chloro-2-hydroxy-benzyl-idene)-3,4,5-trihydroxy-benzohydrazide dihydrate.

Project description:The benzohydrazide mol-ecule in the title dihydrate, C(14)H(11)ClN(2)O(5)·2H(2)O, is non-planar, with the two aromatic rings at either side of the -C(=O)-NH-N=CH- unit forming a dihedral angle of 29.7?(2)°. The benzohydrazide mol-ecule is linked to the water mol-ecules by O-H?O and N-H?O hydrogen bonds, with other O-H?O hydrogen bonds leading to a layer structure.

| S-EPMC2968776 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59?(7)°. The central ester unit forms an angle of 20.38?(12)° with the chloro-substituted benzene ring. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [101] and [100].

| S-EPMC3685104 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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