Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Synthesis and structure of a 1:1 co-crystal of hexa-methyl-ene-tetra-mine carb-oxy-borane and acetamino-phen.

ABSTRACT: Hexa-methyl-ene-tetra-mine carboacetamino-phenborane, a mol-ecule with two pharmacophores attached to a central carb-oxy-borate moiety, was synthesized and crystals were grown with an acetamino-phen co-crystal former to result in the title 1:1 co-crystal [hexa-methyl-ene-tetra-mine 4-acetamido-phenyl 2-boranyl-acetate-4-acet-amido-phenol (1/1)], C₁₅H₂₂BN₅O₃·C₈H₉NO₂. In the first of these mol-ecules, both the borate-ester and acetyl-amino groups are considerably twisted away from the plane of the inter-vening benzene ring [dihedral angles = 76.89?(9) and 65.42?(9)°, respectively]. The extended structure of this co-crystal features N-H?O and O-H?O hydrogen bonds, which link the components into (100) sheets and weak C-H?O hydrogen bonds help to consolidate the structure.

SUBMITTER: Ayudhya T

PROVIDER: S-EPMC7784649 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Synthesis and structure of a 1:1 co-crystal of hexa-methyl-ene-tetra-mine carb-oxy-borane and acetamino-phen.

Ayudhya Theppawut T Raymond Casey C Dingra Nin N

Acta crystallographica. Section E, Crystallographic communications 20201124 Pt 12

Hexa-methyl-ene-tetra-mine carboacetamino-phenborane, a mol-ecule with two pharmacophores attached to a central carb-oxy-borate moiety, was synthesized and crystals were grown with an acetamino-phen co-crystal former to result in the title 1:1 co-crystal [hexa-methyl-ene-tetra-mine 4-acetamido-phenyl 2-boranyl-acetate-4-acet-amido-phenol (1/1)], C15H22BN5O3·C8H9NO2. In the first of these mol-ecules, both the borate-este ...[more]

PMID: 33520268

Similar Datasets

e,e-trans-Cyclo-hexane-1,4-carb-oxy-lic acid-hexa-methyl-ene-tetra-mine (1/2).

Project description:The asymmetric unit of the title compound, 2C(6)H(12)N(4)·C(8)H(12)O(4), contains one half-mol-ecule of e,e-trans-cyclo-hexane-1,4-dicarb-oxy-lic acid (the complete molecule being generated by inversion symmetry) and one mol-ecule of hexa-methyl-ene-tetra-mine (HMTA), which are connected by O-H⋯N hydrogen bonds. This forms isolated trimers that pack in a herringbone fashion.

| S-EPMC3051586 | biostudies-literature

Crystal structure of memantine-carb-oxy-borane.

Project description:The synthesis and crystal structure of the title compound, C13H24BNO2 [systematic name: 3,5-di-methyl-adamantanyl-amine-borane-carb-oxy-lic acid or N-(carb-oxy-boranyl-idene)-3,5-di-methyl-adamantan-1-amine], derived from the anti-Alzheimer's disease drug memantine is reported. The C-N-B-CO2 unit is almost planar (r.m.s. deviation = 0.095 Å). The extended structure shows typical carb-oxy-lic acid inversion dimers linked by pairwise O-H⋯O hydrogen bonds [O⋯O = 2.662 (3) Å]. The amino group forms a weak N-H⋯O hydrogen bond [N⋯O = 3.011 (3) Å], linking the dimers into [001] chains in the crystal. Highly disordered solvent mol-ecules were treated using the SQUEEZE routine of PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18], which treats the electron density as a diffuse contribution without assignment of specific atom locations. A scattering contribution of 255 electrons was removed. The crystal studied was refined as a two-component twin.

| S-EPMC6505612 | biostudies-literature

catena-Poly[[tetra-?-formato-?(8) O:O'-dicopper(II)]-?-hexa-methyl-ene-tetra-mine-?(2) N (1):N (5)].

Project description:In the title polymeric compound, [Cu2(HCO2)4(C6H12N4)] n , the Cu(II) atom is five-coordinated in a square-pyramidal geometry that is defined by four O atoms from four formate ligands and one N atom from a hexa-methyl-ene-tetra-mine ligand. The two Cu(II) atoms are separated by 2.6850?(7)?Å, and together with the four formate ligands they form a paddle-wheel unit. The hexa-mine ligand uses only two of its four N atoms to link Cu2 cluster units, affording a zigzag chain running along the b-axis direction. The hexa-mine ligand lies on a mirror plane.

| S-EPMC3885013 | biostudies-literature

Dicarbon-yl(hexa-methyl-ene-1,3,5,7-tetra-mine-κN(1))(η(5)-penta-methyl-cyclo-penta-dien-yl)iron(II) tetra-fluoridoborate.

Project description:In the title compound, [Fe(C(10)H(15))(C(6)H(12)N(4))(CO)(2)]BF(4), the arrangement around the Fe(II) atom corresponds to a three-legged piano stool. The penta-methyl-cyclo-penta-dienyl (Cp*) ligand occupies three coordination sites, while two CO ligands and one N atom of the hexa-methyl-ene-tetra-mine ligand occupy the remaining coordination sites, completing a pseudo-octahedral geometry. Both the complex cation and the BF(4) (-) anion reside on crystallographic mirror planes. The Fe-N bond length is 2.069 (2) and the Fe-Cp*(centroid) distance is 1.7452 (3) Å.

| S-EPMC3393194 | biostudies-literature

Crystal structures of 1-(4-chloro-phen-yl)-4-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carb-oxy-lic acid and 4-(4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile.

Project description:In the title compounds C23H21ClN2O3 [I, namely 1-(4-chloro-phen-yl)-4-(4-methyl-phen-yl)-3,8-dioxo-1,2,5,6,7,8-hexa-hydro-quine-3-carb-oxy-lic acid] and C24H22N2O3 [II, namely 4-(4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile], each of the cyclo-hexene and di-hydro-pyridine rings of the 1,2,5,6,7,8-hexa-hydro-quinoline moieties adopts a twisted-boat conformation. The asymmetric units of both compounds I and II consist of two independent mol-ecules (A and B). In II A, three carbon atoms of the cyclo-hexene ring are disordered over two sets of sites in a 0.670 (11):0.330 (11) occupancy ratio. In the crystal of I, mol-ecules are linked through classical N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif and with their mol-ecular planes parallel to the crystallographic (020) plane. Non-classical C-H⋯O hydrogen-bonding inter-actions connect the dimers, resulting in a three-dimensional network. In the crystal of II, mol-ecules are linked by C-H⋯N, C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC8025871 | biostudies-literature

catena-Poly[[cadmium-bis-(μ-triethyl-ene-tetra-mine-κN,N':N'',N''')-cadmium-(μ-triethyl-ene-tetra-mine-κN,N':N'',N''')] hexa-fluoridogermanate].

Project description:The title fluoridogermanate, {[Cd(2)(C(6)H(18)N(4))(3)][GeF(6)]}(n), was synthesized hydro-thermally. The crystal structure comprises undulated cationic [Cd(2)(TETA)(3)](4+) chains (TETA is triethyl-ene-tetra-mine) propagating parallel to [101]. The central Cd(II) atom is six-coordinated in a CdN(6) set by three TETA ligands. The isolated [GeF(6)](2-) units, serving as counter-anions, occupy the inter-chain spaces and simultaneously link adjacent chains into a three-dimensional network through extensive N-H⋯F hydrogen-bonding inter-actions. One of the ethyl-ene bridges of one TETA ligand is disordered around a twofold rotation axis.

| S-EPMC3200897 | biostudies-literature

Synthesis and crystal structure of di-aqua-bis-(hexa-methyl-enetramine-κN)bis-(thio-cyanato-κN)cobalt(II)-hexa-methyl-ene-tetra-mine-aceto-nitrile (1/2/2).

Project description:The crystal structure of the title solvated coordination compound, [Co(NCS)2(C6H12N4)2(H2O)2]·2C6H12N4·2C2H3N, consists of discrete complexes in which the Co2+ cations (site symmetry ) are sixfold coordinated by two N-bonded thio-cyanate anions, two water mol-ecules and two hexa-methyl-ene-tetra-mine (HMT) mol-ecules to generate distorted trans-CoN4O2 octa-hedra. The discrete complexes are each connected by two HMT solvate mol-ecules into chains via strong O-H⋯N hydrogen bonds. These chains are further linked by additional O-H⋯N and C-H⋯N and C-H⋯S hydrogen bonds into a three-dimensional network. Within this network, channels are formed that propagate along the c-axis direction and in which additional aceto-nitrile solvent mol-ecules are embedded, which are hydrogen bonded to the network. The CN stretching vibration of the thio-cyanate ion occurs at 2062 cm-1, which is in agreement with the presence of N-bonded anionic ligands. XRPD investigations prove the formation of the title compound as the major phase accompanied by a small amount of a second unknown phase.

| S-EPMC8587985 | biostudies-literature

Crystal structure of 2,3-dimeth-oxy-meso-tetra-kis(penta-fluoro-phen-yl)morpholino-chlorin methyl-ene chloride 0.44-solvate.

Project description:The title morpholino-chlorin, C46H16F20N4O3, was crystallized from hexa-ne/methyl-ene chloride as its 0.44 methyl-ene chloride solvate, C46H16F20N4O3·0.44CH2Cl2. The morpholino-chlorin was synthesized by stepwise oxygen insertion into a porphyrin using a 'breaking and mending strategy': NaIO4-induced diol cleavage of the corresponding 2,3-di-hydroxy-chlorin with in situ methanol-induced, acid-catalyzed intra-molecular ring closure of the inter-mediate secochlorins bis-aldehyde. Formally, one of the pyrrolic building blocks was thus replaced by a 2,3-di-meth-oxy-morpholine moiety. Like other morpholino-chlorins, the macrocycle of the title compound adopts a ruffled conformation, and the modulation of the porphyrinic π-system chromophore induces a red-shift of its optical spectrum compared to its corresponding chlorin analog. Packing in the crystal is governed by inter-actions involving the fluorine atoms of the penta-fluoro-phenyl substituents, dominated by C-H⋯F inter-actions, and augmented by short fluorine⋯fluorine contacts, C-F⋯π inter-actions, and one severely slipped π-stacking inter-action between two penta-fluoro-phenyl rings. The solvate methyl-ene chloride mol-ecule is disordered over two independent positions around an inversion center with occupancies of two × 0.241 (5) and two × 0.199 (4), for a total site occupancy of 88%.

| S-EPMC7405590 | biostudies-literature

Redetermination of the salt hexa-methyl-ene-tetra-minium fumarate.

Project description:THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 3,5,7-triaza-1-azoniatricyclo-[3.3.1.1(3,7)]decane (E)-3-carb-oxy-prop-2-enoate], C(6)H(13)N(4) (+)·C(4)H(3)O(4) (-), had been determined previously by Bowes et al. [Acta Cryst. (2003), B59, 100-117]. Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position. The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid. In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure. In the crystal, the ions assemble in the solid state, forming chains via N(+)-H?O(-) and O-H?O(-) hydrogen bonds, which are linked into a three-dimensional network by C-H?O inter-actions.

| S-EPMC3050185 | biostudies-literature

Crystal structure of 26-(4-methyl-phen-yl)-8,11,14,17-tetra-oxa-28-aza-tetra-cyclo[22.3.1.0(2,7).0(18,23)]hexa-cosa-2,4,6,18(23),19,21,24(1),25,27-nona-ene.

Project description:The title compound, C30H29NO4, is a tetra-cyclic system containing a 4-aryl-pyridine fragment, two benzene rings and an aza-17-crown-5 ether moiety, in a bowl-like arrangement. The pyridine ring is inclined to the 4-methyl-phenyl ring by 26.64 (6)°, and by 57.43 (6) and 56.81 (6)° to the benzene rings. The benzene rings are inclined to one another by 88.32 (6)°. In the crystal, mol-ecules are linked by pairs of C-H⋯N hydrogen bonds, forming inversion dimers with an R 2 (2)(14) ring motif. The dimers are linked via a number of C-H⋯π inter-actions, forming a three-dimensional architecture.

| S-EPMC4908512 | 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