Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of disodium 2-amino-6-oxo-6,7-di-hydro-1H-purine-1,7-diide hepta-hydrate.

ABSTRACT: In the title compound, disodium 2-amino-6-oxo-6,7-di-hydro-1H-purine-1,7-diide hepta-hydrate, 2Na(+)·C5H3N5O(2-)·7H2O, the structure is composed of alternating (100) layers of guanine mol-ecules and hydrated Na(+) ions. Within the guanine layer, the mol-ecules are arranged in centrosymmetric pairs, with a partial overlap between the guanine rings. In this compound, guanine exists as the amino-keto tautomer from which deprotonation from N1 and N7 has occurred (purine numbering). There are no direct inter-actions between the Na(+) cations and the guanine anions. Guanine mol-ecules are linked to neighboring water mol-ecules by O-H?N and O-H?O hydrogen bonds into a network structure.

SUBMITTER: Gur D

PROVIDER: S-EPMC4350748 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of disodium 2-amino-6-oxo-6,7-di-hydro-1H-purine-1,7-diide hepta-hydrate.

Gur Dvir D Shimon Linda J W LJ

Acta crystallographica. Section E, Crystallographic communications 20150218 Pt 3

In the title compound, disodium 2-amino-6-oxo-6,7-di-hydro-1H-purine-1,7-diide hepta-hydrate, 2Na(+)·C5H3N5O(2-)·7H2O, the structure is composed of alternating (100) layers of guanine mol-ecules and hydrated Na(+) ions. Within the guanine layer, the mol-ecules are arranged in centrosymmetric pairs, with a partial overlap between the guanine rings. In this compound, guanine exists as the amino-keto tautomer from which deprotonation from N1 and N7 has occurred (purine numbering). There are no dire ...[more]

PMID: 25844188

Similar Datasets

5-Hydr-oxy-1,7-bis-(1H-indol-3-yl)hepta-1,4,6-trien-3-one hemihydrate.

Project description:The title compound, C(23)H(18)N(2)O(2)·0.5H(2)O, a derivative of the biologically active compound curcumin, crystallizes with two organic mol-ecules and a solvent water mol-ecule in the asymmetric unit. Each of the two independent mol-ecules is close to being planar (the dihedral angles between the indole ring systems are approximately 9 and 12°) and each exists in the keto-enol form. There is an intra-molecular O-H?O hydrogen bond between the keto and enol groups. In the crystal, the components interact by way of N-H?N, N-H?O and O-H?O hydrogen bonds.

| S-EPMC2969607 | biostudies-literature

1,1'-(4-Oxoheptane-1,7-di-yl)bis-(2-methyl-1H-benzimidazole) penta-hydrate.

Project description:The title compound, C(23)H(26)N(4)O·5H(2)O, has noncrystallographic twofold rotation symmetry in the solid state. It crystallizes with five solvent water mol-ecules in the asymmetric unit. Four of these water mol-ecules are connected with each other via hydrogen-bonding inter-actions to form two types of centrosymmetric hexa-meric (H(2)O)(6) rings. Via edge sharing of the hexa-mers, the water clusters thus build infinite chains that stretch parallel to the a axis. The fifth water mol-ecule provides an additional connection between the two hexa-meric (H(2)O)(6) units via hydrogen bonds to both rings. The water mol-ecules in the channels along the a axis are also bonded via O-H⋯N hydrogen bonds to the organic units, and face-to-face π-π inter-actions [with centroid-to-centroid distances of 3.656 (1) Å and average face-to-face distances of 3.431 (5) Å] between the aromatic rings of adjacent mol-ecules complete the inter-molecular inter-actions in this structure.

| S-EPMC2915212 | biostudies-literature

Crystal structure of 1-amino-2-oxo-2,5,6,7,8,9-hexa-hydro-1H-cyclo-hepta-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound, C11H13N3O, the seven-membered ring adopts a conformation such that the three atoms not involved in the aromatic plane lie on the same side of that plane. One hydrazinic H atom forms an intra-molecular hydrogen bond to the O atom; the other forms a classical inter-molecular hydrogen bond N-H?O, which combines with a 'weak' Har?O inter-action to build up double layers of mol-ecules parallel to the bc plane.

| S-EPMC5120696 | biostudies-other

[(1R,3S)-6,7-Dimeth-oxy-1-phenyl-1,2,3,4-tetra-hydro-isoquinolin-3-yl]methanol 2.33-hydrate.

Project description:The title compound, C(18)H(21)NO(3)·2.33H(2)O, is the fourth reported member in a series of (1R,3S)-6,7-dimeth-oxy-1-phenyl-1,2,3,4-tetra-hydro-isoquinoline derivatives used in catalysis as ligands (or their precursors). The N-heterocycle in the structure adopts a half-chair conformation. The dihedral angle between the benzene rings is 77.29 (13)°. There are three ill-resolved water molecules of crystallization in the structure (one of them rotationally disordered about a threefold axis) involved in short contacts probably due to hydrogen bonding.

| S-EPMC3052049 | biostudies-literature

Heptane-1,7-diaminium sulfate mono-hydrate.

Project description:The crystal structure of the title compound, C(7)H(20)N(2) (2+)·SO(4) (2-)·H(2)O, is presented, with particular focus on the packing arrangement in the crystal structure and selected hydrogen-bonding inter-actions that the compound forms. The crystal structure exhibits parallel stacking of the diammonium dication in its packing arrangement, together with inorganic-organic layering that is typical of these n-alkyl-diammonium salts. An intricate three-dimensional hydrogen-bonding network exists in the crystal structure where the hydrogen bonds link the cation and anion layers together through the sulfate anions and the water mol-ecules.

| S-EPMC3213615 | biostudies-literature

Ethyl 4-oxo-2,3,4,9-tetra-hydro-1H-carbazole-3-carboxyl-ate.

Project description:In the title compound, C(15)H(15)NO(3), the carbazole skeleton includes an eth-oxy-carbonyl group at the 3-position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 0.89?(4)°. The cyclo-hexenone ring has an envelope conformation. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules into a three dimensional network. A weak C-H?? inter-action is also observed.

| S-EPMC3120486 | biostudies-literature

4-Methyl-2-oxo-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepine-5-carbaldehyde.

Project description:In the title compound, C(11)H(12)N(2)O(2), a benzodiazepine derivative, the seven-membered ring adopts a distorted boat conformation. The crystal packing is controlled by inter-molecular N-H?O and C-H?O inter-actions.

| S-EPMC2970231 | biostudies-literature

3-Oxo-N',2-diphenyl-2,3-di-hydro-1H-pyrazole-4-carbohydrazide.

Project description:In the title compound, C16H14N4O2, the pyrazole ring makes a dihedral angle of 10.49?(8)° with its N-bound phenyl group, while it is nearly perpendicular to the other phenyl ring [dihedral angle = 88.47?(5)°]. The mol-ecular conformation is stabilized by intra-molecular C-H?O and N-H?O hydrogen bonds. In the crystal, the packing involves sheets of mol-ecules parallel to (100) linked by N-H?O hydrogen bonds. A C-H?O interaction is also observed.

| S-EPMC4120620 | biostudies-literature

Calcium disodium hexa-thio-diphosphate(IV) octa-hydrate.

Project description:Single crystals of the title compound, CaNa(2)(P(2)S(6))·8H(2)O, were obtained by adding calcium hydroxide to an aqueous solution of Na(4)(P(2)S(6))·6H(2)O. The structure is isotypic with that of its strontium analogue and consists of one Ca(2+) cation, two Na(+) cations, one-half of a centrosymmetric (P(2)S(6))(4-) anion with staggered confirmation and four water mol-ecules in the asymmetric unit. The crystal structure can be described as being built up from layers of cations and anions extending parallel to (101). Within a layer, each CaO(8) polyhedron is connected via edge-sharing to two NaO(4)S(2) octa-hedra and to one NaO(2)S(4) octa-edron. The NaO(4)S(2) octa-hedra are, in turn, linked with two (P(2)S(6))(4-) anions through common corners. Various O-H?S hydrogen-bonding inter-actions lead to cohesion of adjacent layers. The Ca(2+) and one Na(+) cation are situated on a twofold rotation axis and the second Na(+) cation is situated on an inversion centre.

| S-EPMC3007360 | biostudies-literature

Triaqua-bis(1H-imidazole)bis-[μ(2)-2-(oxalo-amino)benzoato(3-)]dicopper(II)calcium(II) hepta-hydrate.

Project description:In the title heterotrinuclear coordination compound, [CaCu(2)(C(9)H(4)NO(5))(2)(C(3)H(4)N(2))(2)(H(2)O)(3)]·7H(2)O, the Ca(2+) cation is in a penta-gonal-bipyramidal geometry and bridges two (1H-imidazole)[2-(oxaloamino)benzoato(3-)]copper(II) units in its equatorial plane. Each Cu(II) atom has a normal square-planar geometry. The mol-ecule has approximate local (non-crystallographic) mirror symmetry and 23 classical hydrogen bonds are found in the crystal structure.

| S-EPMC2960417 | 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