Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Di-hydro-cyclam dimaleate [H2(cyclam)(maleate)2].

ABSTRACT: The asymmetric unit of the title mol-ecular salt [systematic name: 1,4,8,11-tetraazacyclotetradecane-1,8-diium bis(3-carboxy-prop-2-enoate)], C10H26N4 (2+)·2C4H3O4 (-), contains two half-cations (both completed by crystallographic inversion symmetry) and two maleate anions. The cyclam macrocycles adopt trans-III conformations, supported by two intra-molecular N-H?O hydrogen bonds. The O-bonded H atom of each maleate ion is disordered over two positions with an occupancy ratio of 0.61?(5):0.39?(5): each one generates an intra-molecular O-H?O hydrogen bond. In the crystal, the cations are linked to the anions by N-H?O hydrogen bonds, generating [001] chains.

SUBMITTER: Mireille Ninon MO

PROVIDER: S-EPMC3790433 | biostudies-other | 2013

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Di-hydro-cyclam dimaleate [H2(cyclam)(maleate)2].

Mireille Ninon Mbonzi Ombenga MO Fahim Mohammed M Lachkar Mohammed M Marco Contelles José Luis JL Perles Josefina J El Bali Brahim B

Acta crystallographica. Section E, Structure reports online 20130921 Pt 10

The asymmetric unit of the title mol-ecular salt [systematic name: 1,4,8,11-tetraazacyclotetradecane-1,8-diium bis(3-carboxy-prop-2-enoate)], C10H26N4 (2+)·2C4H3O4 (-), contains two half-cations (both completed by crystallographic inversion symmetry) and two maleate anions. The cyclam macrocycles adopt trans-III conformations, supported by two intra-molecular N-H⋯O hydrogen bonds. The O-bonded H atom of each maleate ion is disordered over two positions with an occupancy ratio of 0.61 (5):0.39 (5 ...[more]

PMID: 24098252

Similar Datasets

Crystal structure of 2,5-di-methyl-anilinium hydrogen maleate.

Project description:The crystal structure of the title salt, C8H12N(+)·C4H3O4 (-), consists of a 2,5-di-methyl-anilinium cation and an hydrogen maleate anion. In the anion, a strong intra-molecular O-H?O hydrogen bond is observed, leading to an S(7) graph-set motif. In the crystal, the cations and anions pack in alternating layers parallel to (001). The ammonium group undergoes inter-molecular N-H?O hydrogen-bonding inter-actions with the O atoms of three different hydrogen maleate anions. This results in the formation of ribbons extending parallel to [010] with hydrogen-bonding motifs of the types R (4) 4(12) and R (4) 4(18).

| S-EPMC4257352 | biostudies-literature

9,10-Dioxo-9,10-di-hydro-anthracene-1,4-diyl di-acetate.

Project description:In the title compound, C18H12O6, the anthra-quinone ring system is nearly planar [maximum deviation = 0.161?(3)?Å] and both acetate groups are located on the same side of the ring plane. A supra-molecular architecture arises in the crystal owing to ?-? stacking between parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.883?(4)?Å] and weak inter-molecular C-H?O hydrogen bonding.

| S-EPMC3648311 | 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

Crystal structures and Hirshfeld surface analyses of bis-(4,5-di-hydro-furan-2-yl)di-methyl-silane and (4,5-di-hydro-furan-2-yl)(meth-yl)di-phenyl-silane.

Project description:The title compounds, C10H16O2Si (1) and C17H18OSi (2), are classified as di-hydro-furylsilanes, which show great potential as building blocks for various functionalized silanes. They both crystallize in the space group P in the triclinic crystal system. Analyses of the Hirshfeld surfaces show packing-determining inter-actions for both compounds, resulting in a polymeric chain along the [011] for silane 1 and a layered-inter-connected structure along the b-axis direction for silane 2.

| S-EPMC8739194 | biostudies-literature

2-(Di-phenyl-methyl-idene)-2,3-di-hydro-1H-inden-1-one.

Project description:In the title mol-ecule, C22H16O, the indanone ring system is approximately planar with a dihedral angle between the fused rings of 5.13 (14)°. Two benzene rings are linked together at one side of a double bond, sitting on either side of the indanone ring system and making dihedral angles of 70.30 (12) and 44.74 (13)° with it. In the crystal, hydrogen bonding is not present, but weak C-H⋯π or π-π inter-actions occur and mol-ecules form a sheet-like structure in the bc plane.

| S-EPMC3793795 | biostudies-literature

Dimethyl 6-iodo-2-methyl-1,2-di-hydro-quinoline-2,4-di-carboxyl-ate.

Project description:In the title compound, C14H14INO4, the di-hydro-pyridine ring adopts a twist conformation. In the crystal, pairs of N-H?O and C-H?O hydrogen bonds link the mol-ecules into inversion R 2 (2)(10) and R 2 (2)(18) dimers, forming infinite double chains running along the c axis.

| S-EPMC3884475 | biostudies-literature

Di-tert-butyl N,N'-(octa-hydro-penta-lene-2,5-di-yl)dicarbamate.

Project description:In the molecule of the title compound, C(18)H(32)N(2)O(4), the central bicyclo-[3.3.0]octane (octa-hydro-penta-lene) has a rigid ring junction. Both rings of the bicyclo-[3.3.0]octane unit adopt an envelope conformation, and the flexible tert-butyl-carbamoyl side chains each have an extended conformation. Such a constrained bicyclo-[3.3.0]octane aliphatic template is of inter-est with respect to the design of novel self-assembling motifs. Mol-ecules related by c-glide symmetry are linked via inter-molecular N-H⋯O hydrogen bonds, forming a two-dimensional layer structure. Neighboring layers are weakly associated along the a axis due to the close approach of the tert-butyl-carbamoyl groups (2.55 Å).

| S-EPMC2961559 | biostudies-literature

1,1'-[4-(2,4-Dichloro-phen-yl)-2,6-di-methyl-1,4-di-hydro-pyridine-3,5-di-yl]diethanone.

Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the central 1,4-dihydro-pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro-pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti-periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro-pyridine ring. The 2,4-dichloro-phenyl ring is almost planar [r.m.s. deviation = 0.0045 (1) Å] and almost perpendicular [89.27 (3)°] to the mean plane of the dihydro-pyridine ring. In the crystal, an N-H⋯O hydrogen bond links mol-ecules into a zigzag chain along the ac diagonal. C-H⋯Cl contacts form centrosymmetric dimers and additional weak C-H⋯O contacts further consolidate the packing.

| S-EPMC3051630 | biostudies-literature

Diethyl 4-(2-meth-oxy-phen-yl)-2,6-di-methyl-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

Project description:In the title compound, C20H25NO5, the di-hydro-pyridine ring adopts a flattened boat conformation. The meth-oxy-phenyl ring is almost perpendicular to the mean plane of the pyridine ring [dihedral angle = 88.42?(3)°]. The two carbonyl units adopt a synperiplanar conformation with respect to the double bonds in the di-hydro-pyridine ring. In the crystal, mol-ecules are connected by N-H?O hydrogen bonds into R 4 (4)(24) tetra-meric rings. A region of disordered electron density, located at the center of four adjacent mol-ecules, was treated with the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. It is probably the result of traces of the solvent of crystallization and was not taken into account during the structure refinement.

| S-EPMC3648309 | biostudies-literature

3-Methyl-4,5-di-hydro-oxazolium tetra-phenyl-borate.

Project description:In the cation of the title salt, C4H8NO(+)·C24H20B(-), the C-N bond lengths are 1.272 (2), 1.4557 (19) and 1.4638 (19) Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.3098 (19) Å shows that double-bond character and charge delocalization occurs within the NCO plane of the cation. In the crystal, a C-H⋯π inter-action is present between the methyl-ene H atom of the cation and one phenyl ring of the tetra-phenyl-borate ion. The latter forms an aromatic pocket in which the cation is embedded.

| S-EPMC3998392 | 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