scholarly journals Crystal structure ofN,N′-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate

2016 ◽  
Vol 72 (10) ◽  
pp. 1453-1455 ◽  
Author(s):  
Suk-Hee Moon ◽  
Donghyun Kang ◽  
Ki-Min Park
Keyword(s):  
Pyridine Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Chloride Anion ◽  
Water Molecules ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Dimensional Network ◽  
The Mean

Treatment ofN,N-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diamine with hydrochloric acid in ethanol led to the formation of the title salt, C18H26N42+·2Cl−·2H2O, which lies about a crystallographic inversion center at the center of the cyclohexyl ring. The asymmetric unit therefore comprises one half of theN,N-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dication, a chloride anion, and a solvent water molecule. In the dication, the twotrans-(4-pyridine)–CH2–NH2– moieties occupy equatorial sites at the 1- and 4-positions of the central cyclohexyl ring, which is in a chair conformation. The terminal pyridine ring is tilted by 27.98 (5)° with respect to the mean plane of the central cyclohexyl moiety (r.m.s. deviation = 0.2379 Å). In the crystal, dications, anions, and solvent water molecules are connectedviaN/C/O—H...Cl and N—H...O hydrogen bonds together with C—H...π interactions, forming a three-dimensional network.

scholarly journals Crystal structure ofN,N′-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium dichloride

2016 ◽  
Vol 72 (12) ◽  
pp. 1728-1730
Author(s):  
Suk-Hee Moon ◽  
Hansu Im ◽  
Tae Ho Kim ◽  
Ki-Min Park
Keyword(s):  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Chloride Anion ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
The Mean

The title salt, C18H26N42+·2Cl−, was obtained by the protonation ofN,N-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diamine with hydrochloric acid in ethanol. The asymmetric unit consists of one half of anN,N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium dication, with a crystallographic inversion centre located at the centre of the cyclohexyl ring, and a chloride anion. The central cyclohexyl ring in the dication adopts a chair conformation. The twotrans-(4-pyridine)–CH2–NH2– moieties at the 1- and 4-positions of the central cyclohexyl ring occupy equatorial sites. The terminal pyridine ring is tilted by 53.72 (6)° with respect to the mean plane of the central cyclohexyl ring (r.m.s. deviation = 0.2413 Å). In the crystal, N+—H...Cl−hydrogen bonds between the dications and the chloride anions, and π–π stacking interactions between the pyridine rings of the dications afford a two-dimensional sheet extending parallel to theabplane. These sheets are further connected through weak C—H...Cl−hydrogen bonds, resulting in the formation of a three-dimensional supramolecular network.

Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol iodide and 1,3,5-triamino-1,3,5-trideoxy-cis-inositol

2014 ◽  
Vol 70 (4) ◽  
pp. 396-399 ◽  
Author(s):  
Christian Neis ◽  
Kaspar Hegetschweiler
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Structural Motif ◽  
Water Molecules ◽  
Intermolecular Hydrogen Bonds ◽  
Solvent Water ◽  
Entire Structure ◽  
Dimensional Network

In the title monohydrated cocrystal, namely 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol iodide–1,3,5-triamino-1,3,5-trideoxy-cis-inositol–water (1/1/1), C6H16N3O3+·I−·C6H15N3O3·H2O, the neutral 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci) molecule and the monoprotonated 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol cation (Htaci+) both adopt a chair conformation, with the three O atoms in axial and the three N atoms in equatorial positions. The cation, but not the neutral taci unit, exhibits intramolecular O—H...O hydrogen bonding. The entire structure is stabilized by a complex three-dimensional network of intermolecular hydrogen bonds. The neutral taci entities and the Htaci+cations are each aligned into chains along [001]. In these chains, two O—H...N interactions generate a ten-membered ring as the predominant structural motif. The rings consist of vicinal 2-amino-1-hydroxyethylene units of neighbouring molecules, which are pairedviacentres of inversion. The chains are interconnected into undulating layers parallel to theacplane, and the layers are further held together by O—H...N hydrogen bonds and additional interactions with the iodide counter-anions and solvent water molecules.

scholarly journals Crystal structures of (±)-(1SR,5SR,6SR,7SR,10SR,11SR,13RS,14SR)-13-hydroxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-15-en-10-yl benzoate, its 13-epimer and 13-one derivative

2015 ◽  
Vol 71 (5) ◽  
pp. 466-472 ◽  
Author(s):  
Takeshi Oishi ◽  
Keisuke Fukaya ◽  
Yu Yamaguchi ◽  
Tomoya Sugai ◽  
Ami Watanabe ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Chain Structure ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Molecular Conformations ◽  
Π Interactions ◽  
The Core ◽  
Dimensional Network ◽  
The Mean ◽  
A Chain

The title compounds, C29H38O8·0.25C5H12, (A), C29H38O8, (B), and C29H36O8, (C), are tetracyclic benzoates possessing a taxane skeleton with a fused dioxolane ring as the core structure. In the asymmetric unit of (A), there are two independent benzoate molecules (A and A′) and a half molecule of solvent pentane disordered about an inversion center. The molecular conformations of (A), (B) and (C) are similar except for the flexible methoxymethoxy group. The cyclohexane, cyclohexene and central cyclooctane rings adopt chair, half-chair and chair–chair (extended crown) forms, respectively. The dioxolane rings are essentially planar, while the dioxolane ring of A′ is slightly twisted from the mean plane. In the crystal of (A), intermolecular O—H...O, C—H...O and C—H...π interactions link the independent benzoates alternately, forming a chain structure. In the crystals of (B) and (C), molecules are linked through O—H...O and C—H...π interactions, and C—H...O hydrogen bonds, respectively, into similar chains. Further, weak intermolecular C—H...O interactions connect the chains into a three-dimensional network in (A) and a sheet in (B), whereas no other interactions are observed for (C).

scholarly journals Synthesis and crystal structure of catena-poly[[bis[(2,2′;6′,2′′-terpyridine)manganese(II)]-μ4-pentathiodiantimonato] tetrahydrate] showing a 1D MnSbS network

2020 ◽  
Vol 76 (1) ◽  
pp. 32-37 ◽  
Author(s):  
Felix Danker ◽  
Christian Näther ◽  
Wolfgang Bensch
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Synthesis And Crystal Structure ◽  
Solvent Water ◽  
Dimensional Network ◽  
Terpyridine Ligands ◽  
Using Data

The asymmetric unit of the title compound, {[Mn2Sb2S5(C15H11N3)2]·4H2O} n , consists of two crystallographically independent MnII ions, two unique terpyridine ligands, one [Sb2S5]4− anion and four solvent water molecules, all of which are located in general positions. The [Sb2S5]4− anion consists of two SbS3 units that share common corners. Each of the MnII ions is fivefold coordinated by two symmetry-related S atoms of [Sb2S5]4− anions and three N atoms of a terpyridine ligand within an irregular coordination. Each two anions are linked by two [Mn(terpyridine)]2+ cations into chains along the c-axis direction that consist of eight-membered Mn2Sb2S4 rings. These chains are further connected into a three-dimensional network by intermolecular O—H...O and O—H...S hydrogen bonds. The crystal investigated was twinned and therefore, a twin refinement using data in HKLF-5 [Sheldrick (2015). Acta Cryst. C71, 3–8] format was performed.

scholarly journals 9-Phenyl-4,5-diaza-9H-fluoren-9-ol monohydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1817-o1817
Author(s):  
Guo-Jie Yin ◽  
Gang-Bin Yang ◽  
Shi-Min Wang
Keyword(s):  
Phenyl Ring ◽  
Organic Molecules ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H12N2O·H2O, was synthesized by the reaction of 4,5-diazafluoren-9-one with a Grignard reagent in ether (the reaction mixture being hydrolysed with saturated NH4Cl solution), and crystallizes with two organic molecules and two water molecules in the asymmetric unit. The 4,5-diazafluorene fragment is approximately planar, with r.m.s. deviations of 0.0448 and 0.0198 Å in the two molecules. The dihedral angles between the 4,5-diazafluorene planes and the phenyl ring are 80.49 (6) and 76.57 (7)°. The crystal packing features O—H...N and O—H...O hydrogen bonds involving the bridging solvent water molecules, which link the molecules into a three-dimensional network.

scholarly journals Bis(di-2-pyridylamine-κ2N2,N2')platinum(II) dibromide monohydrate

2012 ◽  
Vol 68 (4) ◽  
pp. m518-m518 ◽  
Author(s):  
Kwang Ha
Keyword(s):  
Lattice Water Molecule ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Dimensional Network ◽  
Square Planar

The asymmetric unit of the title compound, [Pt(C10H9N3)2]Br2·H2O, contains two crystallographically independent half-molecules of the cationic PtIIcomplex, two Br−anions and a lattice water molecule; an inversion centre is located at the centroid of each complex. Each PtIIion is four-coordinated in an essentially square-planar environment by four pyridine N atoms derived from the two chelating di-2-pyridylamine (dpa) ligands, and the PtN4unit is exactly planar. The chelate ring formed by the dpa ligand displays a boat conformation, with dihedral angles between the pyridine rings of 35.9 (2) and 41.0 (2)°. The complex cations, Br−anions and solvent water molecules are linked by O—H...Br, N—H...Br, C—H...O and C—H...Br hydrogen bonds, forming a three-dimensional network.

scholarly journals Crystal structure of aquatris(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II) 2.5-hydrate

2016 ◽  
Vol 72 (9) ◽  
pp. 1263-1266
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Rotation Axis ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Water Solvent ◽  
Dimensional Network ◽  
Solvent Molecules ◽  
Short Contacts

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]·2.5H2O, comprises one CoIIcation, three isonicotinamide ligands, two thiocyanate anions, one aqua ligand and two water solvent molecules in general positions, as well as one water solvent molecule that is located on a twofold rotation axis. The CoIIcations are octahedrally coordinated by two terminallyN-bonded thiocyanate anions, one water molecule and three isonicotinamide ligands, each coordinatingviathe pyridine N atom. The discrete complexes are linked by intermolecular O—H...O, N—H...O and N—H...S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water molecules are located. The latter are linked by further O—H...O hydrogen bonds to the network. There are additional short contacts present in the crystal, indicative of weak C—H...S, C—H...O and C—H...N interactions.

scholarly journals Crystal structure of tetraaquabis(3,5-diamino-4H-1,2,4-triazol-1-ium)cobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate

2015 ◽  
Vol 71 (6) ◽  
pp. m139-m140 ◽  
Author(s):  
Atim Johnson ◽  
Justina Mbonu ◽  
Zahid Hussain ◽  
Wan-Sin Loh ◽  
Hoong-Kun Fun
Keyword(s):  
Three Dimensional ◽  
Water Molecules ◽  
Anionic Complex ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Cationic Complex ◽  
Dimensional Network ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
The Mean

The asymmetric unit of the title compound, [Co(C2H6N5)2(H2O)4][Co(C7H3NO4)2]2·2H2O, features 1.5 CoIIions (one anionic complex and one half cationic complex) and one water molecule. In the cationic complex, the CoIIatom is located on an inversion centre and is coordinated by two triazolium cations and four water molecules, adopting an octahedral geometry where the N atoms of the two triazolium cations occupy the axial positions and the O atoms of the four water molecules the equatorial positions. The two triazole ligands are parallel offset (with a distance of 1.38 Å between their planes). In the anionic complex, the CoIIion is six-coordinated by two N and four O atoms of the two pyridine-2,6-dicarboxylate anions, exhibiting a slightly distorted octahedral coordination geometry in which the mean plane of the two pyridine-2,6-dicarboxylate anions are almost perpendicular to each other, making a dihedral angle of 85.87 (2)°. In the crystal, molecules are linked into a three-dimensional networkviaC—H...O, C—H...N, O—H...O and N—H...O hydrogen bonds.

Three 2-(methysulfanyl)nicotinamides

2013 ◽  
Vol 69 (3) ◽  
pp. 293-298
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Alessandra C. Pinheiro ◽  
Thais C. N. de Mendonça ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Amide Group ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Molecular Conformations ◽  
Dimensional Network ◽  
Nicotinamide Derivatives

The molecular conformations of threeN-alkyl-2-(methylsulfanyl)nicotinamide derivatives, namelyN-cyclohexyl-2-(methylsulfanyl)nicotinamide, C13H18N2OS, (I),N-isopropyl-2-(methylsulfanyl)nicotinamide, C10H14N2OS, (II), in which there are two molecules in the asymmetric unit which were chosen to form a hydrogen-bonded pair, andN-(2-hydroxyethyl)-2-(methylsulfanyl)nicotinamide dihydrate, C9H12N2O2S·2H2O, (III), are compared with those of four unsubstitutedN-alkylnicotinamide compounds. The substituted compounds show a higher degree of torsion of the pyridine ring with respect to the amide group than do the unsubstituted compounds, with dihedral angles in the range 40–60° for the former and 20–35° for the latter. In (I) and (II), the supramolecular structure is defined by amide-N to carbonyl-O chains. In (III), the nicotinamide molecules are linked by hydrogen bonds to two water molecules resulting in two linked chains of rings which form the three-dimensional network.

scholarly journals Crystal structure of (E)-3-{[2-(2,4-dichlorobenzylidene)hydrazin-1-yl]carbonyl}pyridinium chloride trihydrate

2015 ◽  
Vol 71 (2) ◽  
pp. o105-o106
Author(s):  
J. Josephine Novina ◽  
G. Vasuki ◽  
M. Suresh ◽  
M. Syed Ali Padusha
Keyword(s):  
Organic Cation ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Solvent Water ◽  
Hydrated Salt ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Chloride Trihydrate

In the title hydrated salt, C13H10Cl2N3O+·Cl−·3H2O, the organic cation exhibits a dihedral angle of 8.26 (14)° between the mean planes of the pyridinium and benzene rings, and dihedral angles of 8.70 (15) and 15.93 (5)° between the mean planes of the hydrazide group and the benzene and pyridinium rings, respectively. In the crystal, N—H...O, N—H...Cl, C—H...O, C—H...Cl, O—H...O, O—H...N and O—H...Cl hydrogen bonds link the complex cations, chloride anions and solvent water molecules into a three-dimensional network.

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