Crystal and Molecular Structure of Potassium trans-1,2-Diaminocyclohexane-N,N′-tetraacetatomanganate(III) Monohydrate, K[Mn(DCTA)]•H2O

1973 ◽  
Vol 51 (8) ◽  
pp. 1303-1312 ◽  
Author(s):  
Steven J. Rettig ◽  
James Trotter
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal And Molecular Structure ◽  
Potassium Ion ◽  
Potassium Ions ◽  
Fourier Synthesis ◽  
Weak Hydrogen Bonds ◽  
The Mean ◽  
Hexadentate Ligand ◽  
Oxygen Atoms

Crystals of the title compound are triclinic, a = 15.60(3), b = 8.66(2), c = 7.36(1) Å, α = 103.8(1), β = 95.7(1), γ = 70.7(3)°, Z = 2, space group [Formula: see text]. The measured and calculated densities are 1.69(2) and 1.656(6) g cm−3, respectively. The structure was determined by Patterson and Fourier synthesis and refined by full-matrix least-squares procedures to a final R of 0.067 for 2333 observed reflections. The structure is composed of layers of oxygen bridged potassium ions situated between two layers of [Mn(DCTA)]− anions, thus forming the basic structural unit which repeats along a. The manganese(III) is six-coordinated to the two nitrogen and four oxygen atoms of the hexadentate ligand, the coordination polyhedron being a very distorted octahedron with N—Mn—O and O—Mn—O angles of 77.1(2) and 128.5(2)°, respectively. The anion has approximate C2 symmetry with two classes of Mn—O bonds, mean bond lengths 1.887(7) and 2.015(22) Å; the mean Mn—N distance is 2.263(5) Å. The water molecule is twofold disordered and is coordinated to the potassium ion in both positions. The potassium ion is eight or nine coordinated to oxygen atoms depending on the position taken by the water molecule. Weak hydrogen bonds involving the water molecule are probably present, O…O distances range from 2.71(3) to 3.18(3) Å, as well as possible C—H…O hydrogen bonds with C…O distances ranging from 3.300(9) to 3.388(8) Å.

Crystal and Molecular Structure of the N-Methyldiethanolaminogallane Dimer, [CH3N(CH2CH2O)2GaH]2

1974 ◽  
Vol 52 (12) ◽  
pp. 2206-2215 ◽  
Author(s):  
Steven J. Rettig ◽  
Alan Storr ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Experimental Error ◽  
Crystal And Molecular Structure ◽  
Fourier Synthesis ◽  
Full Matrix ◽  
Axial Ligands ◽  
Trigonal Bipyramidal ◽  
The Mean ◽  
Distorted Trigonal Bipyramidal

Crystals of the N-methyldiethanolaminogallane dimer are orthorhombic, a = 19.112(4), b = 9.947(2), c = 7.709(2) Å, Z = 4, space group P212121. The structure was determined by Patterson and Fourier synthesis and was refined by full-matrix least-squares procedures to a final R of 0.056 for 1477 observed reflections. The structure provides the first1 known crystallographic example of pentacoordinate gallium, the dimerization of MeN(CH2CH2O)2GaH occurring via the formation of a four-membered Ga2O2 ring. The coordination about the gallium is distorted trigonal bipyramidal with an angle of 151.2(4)° between the axial substituents. The mean bond distances are: Ga—N, 2.192(5), and Ga—O, 2.018(2) for axial ligands; Ga—O, 1.847(2), 1.960(8), and Ga—H, 1.41(4) for equatorial ligands; O—C, 1.419(14), C—N, 1.470(7), C—C, 1.520(12), and C—H, 1.00(13) Å. The molecule has C2 symmetry to within experimental error. There are possible [Formula: see text] hydrogen bonds ([Formula: see text] 3.13(1)–3.44(1) Å) in the structure.

scholarly journals Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent

2016 ◽  
Vol 72 (5) ◽  
pp. 620-623
Author(s):  
Ponnusamy Poornima Devi ◽  
Doraisamyraja Kalaivani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Membered Ring ◽  
Anticonvulsant Agent ◽  
The Mean ◽  
Anions And Cations ◽  
Molecular Salt

In the anion of the title hydrated molecular salt, C4H8N3O+·C12H9N4O7−·H2O [systematic name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate], the 2,4-dinitrophenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37 Å] by 43.24 (8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015 Å. In the crystal, the anions and cations are linkedviaN—H...O hydrogen bonds, forming sheets parallel to theabplane. The sheets are linkedviaO—H...O hydrogen bonds involving the water molecule, forming a three-dimensional framework. Within the framework, there are C—H...O hydrogen bonds present. The title molecular salt displays anticonvulsant and hypnotic activities.

scholarly journals Crystal structure of 2-methyl-1H-imidazol-3-ium aquatrichlorido(oxalato-κ2O,O′)stannate(IV)

2015 ◽  
Vol 71 (5) ◽  
pp. 520-522 ◽  
Author(s):  
Mouhamadou Birame Diop ◽  
Libasse Diop ◽  
Laurent Plasseraud ◽  
Thierry Maris
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Free Oxygen ◽  
Coordination Environment ◽  
Dimensional Network ◽  
Oxalate Ligand ◽  
Distorted Octahedral ◽  
Distorted Octahedral Coordination Environment ◽  
Oxygen Atoms

The tin(IV) atom in the complex anion of the title salt, (C4H7N2)[Sn(C2O4)Cl3(H2O)], is in a distorted octahedral coordination environment defined by three chlorido ligands, an oxygen atom from a water molecule and two oxygen atoms from a chelating oxalate anion. The organic cation is linked through a bifurcated N—H...O hydrogen bond to the free oxygen atoms of the oxalate ligand of the complex [Sn(H2O)Cl3(C2O4)]−anion. Neighbouring stannate(IV) anions are linked through O—H...O hydrogen bonds involving the water molecule and the two non-coordinating oxalate oxygen atoms. In combination with additional N—H...Cl hydrogen bonds between cations and anions, a three-dimensional network is spanned.

Komplexe mit substituierten 2,5-Dihydroxy-p-benzochinonen: EA[C6(NO2)2O4] · H2O (EA = Ca, Sr)/ Complexes with Substituted 2,5-D ihydroxy-p-benzoquinones: EA [C6(NO2)2O4] · 4H2O(EA = Ca, Sr)

1987 ◽  
Vol 42 (8) ◽  
pp. 972-976 ◽  
Author(s):  
Christian Robl
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Single Crystals ◽  
Coordination Sphere ◽  
Trigonal Prism ◽  
Water Molecules ◽  
Additional Water ◽  
Oxygen Atoms

AbstractSingle crystals of EA[Q(NO2)2O4] · 4H2O (EA = Ca. Sr) were grown in aqueous silicagel. Ca2+ has CN 8. It is surrounded by 4 oxygen atoms of two bis-chelating [C6(NO2)2O4]2- ions and 4 water molecules, which form a distorted, bi-capped trigonal prism. Sr2+ is coordinated similarly, with an additional water molecule joining the coordination sphere to yield CN 8+1. Corrugated chains extending along [010] and consisting of EA2+ and nitranilate ions are the main feature of the crystal structure. Adjacent chains are interlinked by hydrogen bonds.

scholarly journals (E)-3,4,5-Trimethoxy-N′-[(6-methoxy-4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide monohydrate

2014 ◽  
Vol 70 (8) ◽  
pp. o832-o832 ◽  
Author(s):  
Yoshinobu Ishikawa ◽  
Kohzoh Watanabe
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Benzene Ring ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Solvent Water Molecule ◽  
Solvent Water ◽  
Dimensional Network ◽  
The Mean

In the title chromone-tethered benzohydrazide derivative, C21H20N2O7·H2O, the atoms of the 4H-chromen-4-one segment are essentially coplanar (r.m.s. deviation = 0.0073 Å) with the largest deviation from the mean plane [0.012 (3) Å] being found for the benzene C atom. The dihedral angles between the chromone segment and the hydrazide plane and between the chromone segment and the benzene ring of the trimethoxybenzene unit are 24.67 (9) and 41.28 (8) Å, respectively. The molecule is connected to the solvent water molecule by O—H...O hydrogen bonds and weak C—H...O interactions. Additional N—H...O interactions are observed and together they link the molecules into chains forming a two-dimensional network along (011).

Kristallstruktur von MnSO3 • H2O , eine fastsymmetrische schichtstruktur / Crystal structure of MnSO3 • H2O, a nearly symmetrical layer structure

1994 ◽  
Vol 49 (9) ◽  
pp. 1272-1276 ◽  
Author(s):  
Bernward Engelen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Layer Structure ◽  
Structure Type ◽  
Space Group ◽  
Weak Hydrogen Bonds ◽  
Unknown Structure ◽  
Sulfite Ions

The crystal structure of MnSO3H2O , space group P21/n, Z = 4. Dx = 2.842(2) g · cm-3, a = 4.843(3), b = 12.807(6), c = 5.762(4) Å, β = 90.39(4)° has been determined. MnSO3·H2O crystallizes in a hitherto unknown structure type, which is closely related to that of orthorhombic MnSeO3· D2O. Coordination of Mn is octahedral involving O atom s from one water moleculeo and four different sulfite ions. The Mn-O distances range from 2.136(3) to 2.285(3)Å . The S-O distances are 1.552(3), 1.556(3) and 1.482(3)!Å. The MnO6 octahedra form layers parallel (010) by sharing four equatorial vertices. The layers are connected by weak hydrogen bonds and shifted laterally by 0.7 Å from the arrangement with m symmetry, found in MnSeO3·D2O. Due to this shift, the water molecule is asymmetrically bonded, as shown by both the O-H···O distances (2.967(4)-3.834(5)Å) and the OD stretching modes (2554 and 2576 cm-1) of partly deuterated samples

scholarly journals Raltegravir monohydrate

2013 ◽  
Vol 69 (12) ◽  
pp. o1743-o1744
Author(s):  
Thammarse S. Yamuna ◽  
Jerry P. Jasinski ◽  
Brian J. Anderson ◽  
H. S. Yathirajan ◽  
Manpreet Kaur
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Crystal Packing ◽  
Integrase Inhibitor ◽  
Pyrimidine Ring ◽  
Amide Group ◽  
Dihedral Angles ◽  
Hiv Integrase ◽  
The Mean

The hydrated title compound [systematic name:N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the molecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxadiazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxadiazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intramolecular O—H...O and C—H...N hydrogen bonds are observed in the molecule. The crystal packing features O—H...O hydrogen bonds, which include bifurcated O—H...(O,O) hydrogen bonds from one H atom of the water molecule. In addition, N—H...O hydrogen bonds are observed involving the two amide groups. These interactions link the molecules into chains along [010].

A neutron diffraction study of mercury(II)chromate hemihydrate, HgCrO4 · 1/2 H2O

1975 ◽  
Vol 142 (3-4) ◽  
Author(s):  
Karin Aurivillius ◽  
Claes Stålhandske
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Water Molecule ◽  
Diffraction Study ◽  
Neutron Diffraction Study ◽  
Mercury Atom ◽  
Building Elements ◽  
Oxygen Atoms

AbstractThe crystal structure of mercury(II)chromate hemihydrate, HgCrOThe mercury atom is bonded only to two oxygen atoms, each belonging to a separate Chromate tetrahedron, at the distances 2.055(2) and 2.064(2) Å, the angle O–Hg–O being 179.95(5)°. As each Chromate group is bonded to two mercury atoms, fundamental building elements of the structure are endless chains of the composition (HgCrOIn the water molecule the distances O(W)–H (2 × ) and H–H are 0.945(4) and 1.487(6) Å respectively. The angle H–O(W)–H is 103.7(4)°. In the hydrogen bonds the distance O(W)–H…O between water and Chromate oxygen atoms is 2.961(2) Å with a distance H…O of 2.133(4) Å and an angle O(W)–H…O of 145.6(3)°.

scholarly journals Crystal structure of 4-chloro-N-[2-(piperidin-1-yl)ethyl]benzamide monohydrate

2015 ◽  
Vol 71 (1) ◽  
pp. o39-o40 ◽  
Author(s):  
K. Prathebha ◽  
D. Reuben Jonathan ◽  
B. K Revathi ◽  
S. Sathya ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Compound C ◽  
The Mean

In the title compound, C14H19ClN2O2·H2O, the piperdine ring adopts a chair conformation. The dihedral angle between the mean plane of the piperidine ring and that of the phenyl ring is 41.64 (1)°. In the crystal, molecules are linked by O—H...N, N—H...O and C—H...O hydrogen bonds involving the water molecule, forming double-stranded chains propagating along [010].

The molecular and crystal structure of benzamidinium bromoacetate

1988 ◽  
Vol 53 (2) ◽  
pp. 294-300 ◽  
Author(s):  
Bohumil Kratochvíl ◽  
Jan Ondráček ◽  
Karel Malý ◽  
László Csordás
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares Method ◽  
Ion Pairs ◽  
Molecular And Crystal Structure ◽  
Monoclinic Space Group ◽  
Fourier Synthesis ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Oxygen Atoms

The molecular and crystal structure of benzamidinium bromoacetate was solved on the basis of Patterson and Fourier synthesis. The position of all the atoms were localized and the least squares method was employed to refine the coordinates of all the atoms together with their thermal vibration parameters. A final R factor value of 0.067 was obtained for 1 349 observed reflections (I 1.96 σ(I)). The substance crystallizes in the P21/n monoclinic space group with lattice parameters of a = 1 145.7(2), b = 1 571.3(3), c = 578.3(1) pm, γ = 90.65(1)°, Z = 4. Intramolecular hydrogen bonds form ion pairs in the structure between the nitrogen atoms of the amidinium group and the oxygen atoms of the bromoacetate. Intramolecular hydrogen bonds, also between nitrogen and oxygen atoms, connect the molecules in an infinite chain. The molecular chains are joined together by van der Waals forces. The N···O distance in the hydrogen bonds varies between 280.3(8) and 284.5(8) pm.

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