Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 9,20-dimethyl-1,8,12,19-tetra-aza-tetra-cyclo-[17.3.1.0^2,7.0^13,18]tricosane dihydrate from synchrotron X-ray data.

ABSTRACT: The structure of the title compound, C₂₁H₄₀N₄·2H₂O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water mol-ecules. The macropolycycle contains two cyclo-hexane rings and one 1,3-di-aza-cyclo-hexane ring, all in chair conformations. The C-N and C-C bond lengths are in the ranges 1.4526?(16)-1.4786?(17) and 1.517?(2)-1.5414?(17)?Å, respectively. One intra-molecular N-H?N hydrogen bond helps to stabilize the mol-ecular conformation while medium-strength inter-molecular N-H?O, O-H?N and O-H?O hydrogen bonds involving the lattice water mol-ecules connect the components into a three-dimensional network.

SUBMITTER: Moon D

PROVIDER: S-EPMC5347061 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 9,20-dimethyl-1,8,12,19-tetra-aza-tetra-cyclo-[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data.

Moon Dohyun D Choi Jong-Ha JH

Acta crystallographica. Section E, Crystallographic communications 20170217 Pt 3

The structure of the title compound, C21H40N4·2H2O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water mol-ecules. The macropolycycle contains two cyclo-hexane rings and one 1,3-di-aza-cyclo-hexane ring, all in chair conformations. The C-N and C-C bond lengths are in the ranges 1.4526 (16)-1.4786 (17) and 1.517 (2)-1.5414 (17) Å, respectively. One intra-molecular ...[more]

PMID: 28316816

Similar Datasets

(2S,7S)-10-Ethyl-1,8,10,12-tetra-aza-tetra-cyclo-[8.3.1.1(8,12).0(2,7)]penta-decan-10-ium iodide.

Project description:The title chiral quaternary ammonium salt, C(13)H(25)N(4) (+)·I(-), was synthesized through the Menschutkin reaction between the cage aminal (2S,7S)-1,8,10,12-tetra-aza-tetra-cyclo-[8.3.1.1(8,12).0(2,7)]penta-decane and ethyl iodide. The quaternization occurred regioselectively on the nitrogen with major sp3 character. The crystal structure consists of anions and cations separated by normal distances. Ions are not linked through C-H?I hydrogen bonds.

| S-EPMC3470393 | biostudies-literature

Crystal structure of 22,24,25-trimethyl-8,11,14-trioxa-25-aza-tetra-cyclo-[19.3.1.02,7.015,20]penta-cosa-2,4,6,15(20),16,18-hexaen-23-one.

Project description:The title compound, C24H29NO4, is the product of a Petrenko-Kritchenko condensation of 1,5-bis-(2-formyl-phen-oxy)-3-oxa-pentane, pentan-3-one and methyl-ammonium acetate in ethanol. The mol-ecule has mirror symmetry. The aza-14-crown-3 ether ring adopts a bowl conformation stabilized by a weak intra-molecular C-H?O hydrogen bond. The conformation of the C-O-C-C-O-C-C-O-C polyether chain is t-g+-t-t-g--t (t = trans, 180°; g = gauche, ±60°). The dihedral angle between the benzene rings fused to the aza-14-crown-4-ether moiety is 72.68?(4)°. The piperidinone ring adopts a chair conformation. The nitro-gen atom has a trigonal-pyramidal geometry, the sum of the bond angles being 335.9°. In the crystal, the mol-ecules are linked by weak C-H?O inter-actions, forming zigzag chains propagating along the [100] direction.

| S-EPMC5290547 | biostudies-literature

14-Meth-oxy-4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-di-aza-tetra-cyclo-[8.8.0.0(2,7).0(13,18)]octa-deca-2(7),13,15,17-tetra-ene-3,5,11-trione.

Project description:The title compound, C23H20N2O6, crystallizes with two mol-ecules in the asymmetric unit in which the dihedral angles between the mean planes of the pyran and phenyl rings are 66.6?(1) and 61.9?(1) °. The fused pyrone and pyran rings each adopts a sofa conformation. In the crystal, C-H?O hydrogen bonds link the mol-ecules, forming a two-dimensional network parallel to [001].

| S-EPMC3793711 | biostudies-literature

Crystal structure of 3,14-diethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane dinitrate dihydrate from synchrotron X-ray data.

Project description:The crystal structure of title salt, C22H46N4 2+·2NO3 -·2H2O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication, one nitrate anion and one water mol-ecule. The mol-ecular dication, C22H46N4 2+, together with the nitrate anion and hydrate water mol-ecule are involved in an extensive range of hydrogen bonds. The mol-ecule is stabilized, as is the conformation of the dication, by forming inter-molecular N-H⋯O, O-H⋯O, together with intra-molecular N-H⋯N hydrogen bonds.

| S-EPMC6658972 | biostudies-literature

8,11,24-Trioxa-21-thia-19-aza-penta-cyclo-[16.6.0.0(2,7).0(12,17).0(19,23)]tetra-cosa-2(7),3,5,12,14,16-hexa-ene.

Project description:In the title compound, C19H19NO3S, the thia-zole and oxazolidine rings each adopt an envelope conformation, with the S and O atoms as the respective flap atoms. The thia-zole and oxazolidine rings (all atoms) make a dihedral angle of 66.39?(11)° while the phenyl rings subtend a dihedral angle of 22.71?(10)°.

| S-EPMC3685055 | biostudies-literature

8,15-Dioxa-10,13-di-aza-tetra-cyclo-[14.4.0.0(2,7).0(9,14)]icosa-1(16),2,4,6,9(14),10,12,17,19-nona-ene.

Project description:The asymmetric unit of the title compound, C16H10N2O2, contains one half-mol-ecule, the complete mol-ecule being generated by twofold rotation symmetry. The plane of the pyrazine ring forms a dihedral angle of 64.87?(6)° with that of the benzene ring, and the planes of the two benzene rings are inclined to one another by 54.20?(6)°. The O atom deviates from the plane of the benzene ring by 0.1549?(8)?Å. There are no significant inter-molecular inter-actions in the crystal.

| S-EPMC3648330 | biostudies-literature

Crystal structure of 3,14-dimethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane bis-(per-chlorate) from synchrotron X-ray data.

Project description:The crystal structure of the title salt, C20H42N4 2+·2ClO4 -, has been determined using synchrotron radiation at 220 (2) K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit comprises one half of the organic dication, which lies about a center of inversion, and one perchlorate anion. The macrocyclic dication adopts the most stable endodentate trans-III conformation. The crystal structure is stabilized by intra-molecular N-H⋯N, and inter-molecular N-H⋯O and C-H⋯O hydrogen bonds involving the macrocycle N-H and C-H groups as donors and the O atoms of perchlorate anions as acceptors, giving rise to a three-dimensional network.

| S-EPMC8100260 | biostudies-literature

Crystal structure of 3,14-dimethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data.

Project description:The crystal structure of the title salt, C20H44N44+·4Cl-·4H2O, has been determined using synchrotron radiation at 220?K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit contains one half-cation (completed by crystallographic inversion symmetry), two chloride anions and two water mol-ecules. There are two mol-ecules in the unit cell. The Cl- anions and hydrate mol-ecules are involved in hydrogen bonding. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the macrocycle N-H groups and water O-H groups as donors and the O atoms of the water mol-ecules and the Cl- anions as acceptors, giving rise to a three-dimensional network.

| S-EPMC6072991 | biostudies-literature

Crystal structure of [2,13-bis-(acetamido)-5,16-dimethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosane-κ4N]silver(II) dinitrate from synchrotron X-ray data.

Project description:The asymmetric unit of the title compound, [Ag(C24H46N6O2)](NO3)2 [C24H46N6O2 is (5,16-dimethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosane-2,13-di-yl)diacetamide, L], consists of one independent half of the [Ag(C24H46N6O2)]2+ cation and one nitrate anion. The Ag atom, lying on an inversion centre, has a square-planar geometry and the complex adopts a stable trans-III conformation. Inter-estingly, the two O atoms of the pendant acetamide groups are not coordinated to the AgII ion. The longer distance of 2.227 (2) Å for Ag-N(tertiary) compared to 2.134 (2) Å for Ag-N(secondary) may be due to the effects of the attached acetamide group on the tertiary N atom. Two nitrate anions are very weakly bound to the AgII ion in the axial sites and are further connected to the ligand of the cation by N-H⋯O hydrogen bonds. The crystal packing is stabilized by hydrogen-bonding inter-actions among the N-H donor groups of the macrocycle and its actetamide substituents, and the O atoms of the nitrate anions and of an acetamide group as the acceptor atoms.

| S-EPMC5946968 | biostudies-literature

Dimethyl 2-[23-oxo-22,24-diphenyl-8,11,14-trioxa-25-aza-tetra-cyclo-[19.3.1.0(2,7).0(15,20)]penta-cosa-2,4,6,15(20),16,18-hexaen-25-yl]but-2-enedioate.

Project description:The title compound, C(39)H(37)NO(8), is a product of the Michael addition of the cyclic secondary amine subunit of aza-14-crown-4 ether to dimethyl acetyl-enedicarboxyl-ate. The piperidinone ring exhibits a distorted chair conformation and the dimethyl acetyl-enedicarboxyl-ate fragment has a cis configuration with a dihedral angle of 56.61?(5)° between the two carboxyl-ate groups. The crystal packing is stabilized by the weak C-H?O hydrogen bonds.

| S-EPMC3344514 | biostudies-literature