Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,11-Diisopropyl-2,8-dimethyl-1H,7H-diimidazo[c,h][1,6]diazecine dihydrate.

ABSTRACT: Crystals of the title compound, C(18)H(30)N(6)·2H(2)O, are composed of units of diimidazo[c,h][1,6]diazecine and two water mol-ecules. The asymmetric unit contains one half-molecule of diazecine and one uncoordinated water molecule in a general position. The complete ten-membered heterocycle is generated by an inversion center.The organic residue and water mol-ecules form a two-dimensional hydrogen-bonded network. The 1,6-diazecine ring shows a chair conformation, with angles and distances in normal ranges.

SUBMITTER: Mendoza-Diaz G

PROVIDER: S-EPMC3007203 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5,11-Diisopropyl-2,8-dimethyl-1H,7H-diimidazo[c,h][1,6]diazecine dihydrate.

Mendoza-Díaz Guillermo G de Lourdes Betancourt-Mendiola María M Bernès Sylvain S

Acta crystallographica. Section E, Structure reports online 20100710 Pt 8

Crystals of the title compound, C(18)H(30)N(6)·2H(2)O, are composed of units of diimidazo[c,h][1,6]diazecine and two water mol-ecules. The asymmetric unit contains one half-molecule of diazecine and one uncoordinated water molecule in a general position. The complete ten-membered heterocycle is generated by an inversion center.The organic residue and water mol-ecules form a two-dimensional hydrogen-bonded network. The 1,6-diazecine ring shows a chair conformation, with angles and distances in no ...[more]

PMID: 21588282

Similar Datasets

4-(4-Methoxy-phen-yl)-3-methyl-1,6-di-oxa-2,8-diaza-s-indacen-5(7H)-one.

Project description:In the mol-ecule of the title compound, C(16)H(12)N(2)O(4), the pyridine ring is oriented at the same dihedral angle of 2.92 (3)° with respect to the furan and isoxazole rings, while the dihedral angle between furan and isoxazole rings is 1.34 (3)°. The dihedral angle between the benzene and pyridine rings is 53.23 (3)°. In the crystal structure, inter-molecular C-H⋯O inter-actions link the mol-ecules into chains. Weak π-π contacts between isoxazole and benzene rings [centroid-centroid distance = 3.969 (3) Å] may further stabilize the structure.

| S-EPMC2977735 | biostudies-literature

2-Bromo-1,3-diisopropyl-4,5-dimethyl-1H-imidazol-3-ium dicyanidoargentate.

Project description:The title structure, (C(11)H(20)BrN(2))[Ag(CN)(2))], is built up from an approximately C(2v)-symmetric imidazolium cation and a nearly linear dicyanidoargentate anion [N-Ag-N = 176.6?(9)° and Ag-C-N = 178.8?(9) and 177.2?(11)°]. These two constituents are linked by a remarkably short inter-action between the Br atom of the imidazolium cation [C-Br = 1.85?(3)?Å] and one N atom of the cyanidoargentate anion [Br?N = 2.96?(2)?Å], which is much less than the sum of the van der Waals radii (3.40?Å). The crystal studied was twinned by merohedry.

| S-EPMC3254295 | biostudies-literature

6-[(Dimethyl-amino)methyl-ene-amino]-1,3-dimethyl-pyrimidine-2,4(1H,3H)-dione dihydrate.

Project description:Uracil, the pyrimidine nucleobase, which combined with adenine forms one of the major motifs present in the biopolymer RNA, is also involved in the self-assembly of RNA. In the title compound, C(9)H(14)N(4)O(2)·2H(2)O, the asymmetric unit contains one dimethyl-amino-uracil group and two water mol-ecules. The plane of the N=C-NMe(2) side chain is inclined at 27.6?(5)° to the plane of the uracil ring. Both water mol-ecules form O-H?O hydrogen bonds with the carbonyl O atoms of the uracil group. Additional water-water hydrogen-bond inter-actions are also observed in the crystal structure. The O-H?O hydrogen bonds lead to the formation of a two-dimensional hydrogen-bonded network cage consisting of two dimethyl-amino-uracil groups and six water mol-ecules.

| S-EPMC2960636 | biostudies-literature

8-(2-Hy-droxy-phen-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione.

Project description:The title compound, C(13)H(12)N(4)O(3), is an imidazole derivative featuring an annealed purine ring system. The benzimidazole-inspired moiety is essentially planar (r.m.s. of all fitted non-H atoms = 0.0205 Å). An intra-molecular O-H⋯N hydrogen bond occurs. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds are observed, which connect the mol-ecules into chains along [110]. The shortest centroid-centroid distance between two aromatic systems is 3.7771 (11) Å.

| S-EPMC3200978 | biostudies-literature

cis-3,3-Dimethyl-3,3a,4,5,6,6a-hexa-hydro-1H-cyclo-penta-[c]furan-1,6-dione.

Project description:The bicyclic mol-ecule of the title compound, C(9)H(12)O(3), contains two five-membered rings with different functional groups, viz. a ketone and an ester. Both rings assume an envelope conformation. The mean planes of these functional groups form a dihedral angle of 60.7?(1)°. The crystal structure exhibits weak inter-molecular C-H?O inter-actions, which link the mol-ecules into zigzag chains extended in the [010] direction. The unit cell contains a racemic mixture of enanti-omers.

| S-EPMC2961720 | biostudies-literature

3,3'-Dimethyl-4,4'-(hexane-1,6-di-yl)bis-[1H-1,2,4-triazol-5(4H)-one].

Project description:The title compound, C(12)H(20)N(6)O(2), has a centre of symmetry. The mol-ecule consists of two triazole rings joined by an aliphatic -(CH(2))(6)- chain. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds and by π-π stacking inter-actions between the triazole rings of inversion-related mol-ecules [centroid-centroid distance = 3.277 (8) Å].

| S-EPMC2983399 | biostudies-literature

1-Isopropyl-4,7-dimethyl-2,8-dinitro-naphthalene.

Project description:The title compound, C(15)H(16)N(2)O(4), was synthesized from a mixture of ?-himachalene (2-methyl-ene-6,6,9-trimethyl-bicyclo-[5.4.O(1,7)]undec-8-ene) and ?-himachalene (2,6,6,9-tetra-methyl-bicyclo-[5.4.0(1,7)]undeca-1,8-diene) which were isolated from an oil of the Atlas cedar (Cedrus atlantica). The asymmetric unit contains two independent mol-ecules. In each of the two mol-ecules, two O atoms of one nitro group are disordered over two sets of sites with site-occupancy factors of 0.636?(5):0.364?(5) and 0.832?(5):0.168?(5). The crystal structure features weak C-H?O hydrogen bonds.

| S-EPMC3379451 | biostudies-literature

2,8-Dimethyl-10-p-tolyl-10H-phenoxaphosphine.

Project description:The title compound (systematic name3,6-dimethyl-10-p-tolyl-9-oxa-10-phosphaanthracene), C(21)H(19)OP, is a precursor for the preparation of a bidentate xanthene-based ligand, in which the dihedral angle between the toluene ring and the phenoxaphosphine ring system is 83.26 (3)°. The geometry at the P atom is pyramidal, resulting in a longer C-P bond length as compared to the two ring C-P bonds.

| S-EPMC2968818 | biostudies-literature

Aqua-bis-(3,5-dimethyl-1H-pyrazole-?N)(oxydiacetato-?O,O',O'')copper(II) dihydrate.

Project description:In the title compound, [Cu(C(4)H(4)O(5))(C(5)H(8)N(2))(2)(H(2)O)]·2H(2)O, the Cu(II) cation assumes a distorted octa-hedral coordination geometry formed by two 3,5-dimethyl-1H-pyrazole ligands, one oxydiacetate (ODA) dianion and one coordinated water mol-ecule. The tridentate ODA ligand chelates to the Cu cation in a facial configuration with a longer Cu-O bond [2.597?(3)?Å], and both chelating rings display envelope conformations. In the mol-ecule, the two pyrazole rings are twisted with respect to each other at a dihedral angle of 57.5?(3)°. Extensive inter-molecular O-H?O and N-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3120427 | biostudies-literature

[?-2,8-Dimethyl-1,4,5,6,7,10,11,12-octa-hydro-diimidazo[4,5-h;4',5'-c][1,6]diaze-cine-5,11-diacetato]bis-[diaqua-nitrato-copper(II)] trihydrate.

Project description:The title compound, [Cu(2)(C(16)H(20)N(6)O(4))(NO(3))(2)(H(2)O)(4)]·3H(2)O, crystallizes with two dinuclear Cu(II) complex mol-ecules, each lying on an inversion center, and six solvent water mol-ecules per unit cell. The central 1,6-diazecine ring adopts the common chair conformation invariably found in the family of complexes bearing such ligands. The Cu(II) atoms have an octa-hedral geometry, with a very strong tetra-gonal distortion due to the Jahn-Teller effect. Axial sites are occupied by a nitrate ion and a water mol-ecule. The Cu?Cu separations [7.3580?(9) and 7.3341?(9)?Å] are compatible with a potential catecholase activity. Neighboring mol-ecules in the crystal structure are connected via O-H?O hydrogen bonds formed by water mol-ecules and carboxyl-ate O atoms. N-H?O hydrogen bonds are also present.

| S-EPMC2960600 | 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