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.

3,3′-N,N′-Bis(amino)-2,2′-bipyridine — An unusually methylation-resistant amine

2011 ◽  
Vol 89 (8) ◽  
pp. 971-977
Author(s):  
Danielle M. Chisholm ◽  
Robert McDonald ◽  
J. Scott McIndoe
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Complex Mixtures ◽  
Amino Groups ◽  
Intramolecular Hydrogen Bonds ◽  
X Ray ◽  
Intramolecular Hydrogen

Methylation of aromatic amino groups is usually straightforward, but the formation of two intramolecular hydrogen bonds in 3,3′-N,N′-bis(amino)-2,2′-bipyridine and (or) the potential for ring methylation prevents the clean tetramethylation of this molecule. Numerous attempts to make 3,3′-N,N′-bis(dimethylamino)-2,2′-bipyridine produced only complex mixtures of variously methylated products, and the only isolated molecule was 3,3′-N,N′-bis(methylamino)-2,2′-bipyridine, for which an X-ray crystal structure was obtained.

scholarly journals Very Short Intramolecular Hydrogen Bonds in the Crystal Structure of 1-[Bis(4-Fluorophenyl)Methyl]Piperazinediium Dimaleate

2012 ◽  
Vol 42 (10) ◽  
pp. 1046-1051 ◽  
Author(s):  
A. S. Dayananda ◽  
Grzegorz Dutkiewicz ◽  
H. S. Yathirajan ◽  
B. Narayana ◽  
Maciej Kubicki
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen

2-(Dibenzoylamino)pyridine

2006 ◽  
Vol 62 (5) ◽  
pp. o1868-o1869 ◽  
Author(s):  
Yan-Bo Weng ◽  
Jing-Kang Wang ◽  
Yan-Fei Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Intramolecular Hydrogen Bonds ◽  
Compound C ◽  
Highly Effective ◽  
Intramolecular Hydrogen

The title compound, C19H14N2O2, is a highly effective nematicide. No inter- or intramolecular hydrogen bonds are observed in the crystal structure.

The crystal structure of N-[[6-methoxy-5-(trifluoromethyl)thio-1-naphthalenyl]thioxomethyl]-N-methylglycine, C16H14F3NO3S2

1983 ◽  
Vol 61 (9) ◽  
pp. 2137-2140 ◽  
Author(s):  
Kottayil I. Varughese ◽  
Maria Przybylska ◽  
Kazimir Sestanj ◽  
Francesco Bellini ◽  
Leslie G. Humber
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Attractive Interaction ◽  
Monoclinic Space Group ◽  
Intermolecular Hydrogen Bonds ◽  
Space Group ◽  
Block Diagonal ◽  
Oxygen Atoms

The crystals of C16H14F3NO3S2 belong to the monoclinic space group P21/c with a = 11.577(1), b = 12.404(1), c = 12.366(1) Å, β = 90.01(1)°, and Z = 4. The structure was solved by MULTAN 78. The parameters were refined by block-diagonal least-squares to a final R of 0.047 for 2679 observed reflections. Of particular interest is an intramolecular attractive interaction between the sulfur and oxygen atoms with an [Formula: see text] distance of 2.879(2) Å, in which oxygen appears to act as an electrophile. Intermolecular hydrogen bonds between the hydroxyl and keto groups join the molecules related through a centre of symmetry into dimers.

Unusual crystal structure ofN-substituted maleamic acid – very strong effect of intramolecular hydrogen bonds

2014 ◽  
Vol 70 (6) ◽  
pp. 942-947 ◽  
Author(s):  
Raju Francis ◽  
Pallepogu Raghavaiah ◽  
Kuruvilla Pius
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Amide Group ◽  
Intramolecular Hydrogen Bonds ◽  
X Ray ◽  
Planar Molecule ◽  
C And N ◽  
Maleamic Acid ◽  
Intramolecular Hydrogen

N-Carbamylmaleamic acid (malur) undergoes cyclodehydration under favourable conditions, as expected, to giveN-carbamyl maleimide.N-(Carboxymethyl) maleamic acid (malgly), however, does not undergo a similar cyclization reaction. Strong π bonding between the C and N of the amide group as well as two intramolecular hydrogen bonds makesmalglya planar molecule, as revealed by single-crystal X-ray studies.

Two polymorphs ofN-(2-methoxyphenyl)-4-oxo-4H-chromone-3-carboxamide

2013 ◽  
Vol 69 (8) ◽  
pp. 927-933 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernanda Borges ◽  
Fernando Cagide
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Amide Group ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Intramolecular Hydrogen Bonds ◽  
Compound C ◽  
Dimensional Network ◽  
Intramolecular Hydrogen

The title compound, C17H13NO4, crystallizes in two polymorphic forms, each with two molecules in the asymmetric unit and in the monoclinic space groupP21/c. All of the molecules have intramolecular hydrogen bonds involving the amide group. The amide N atoms act as donors to the carbonyl group of the pyrone and also to the methoxy group of the benzene ring. The carbonyl O atom of the amide group acts as an acceptor of the β and β′ C atoms belonging to the aromatic rings. These intramolecular hydrogen bonds have a profound effect on the molecular conformation. In one polymorph, the molecules in the asymmetric unit are linked to form dimers by weak C—H...O interactions. In the other, the molecules in the asymmetric unit are linked by a single weak C—H...O hydrogen bond. Two of these units are linked to form centrosymmetric tetramers by a second weak C—H...O interaction. Further interactions of this type link the molecules into chains, so forming a three-dimensional network. These interactions in both polymorphs are supplemented by π–π interactions between the chromone rings and between the chromone and methoxyphenyl rings.

scholarly journals Polysulfonylamine, XLIV Synthese von [Na(15-Krone-5)][N(SO2CH3)2] und Kristallstruktur bei –95°C / Polysulfonylamines, XLIV Synthesis of [Na(15-Crown-5)][N(SO2CH3)2] and Crystal Structure at –95°C

1993 ◽  
Vol 48 (7) ◽  
pp. 893-897 ◽  
Author(s):  
Armand Blaschette ◽  
Karl-Heinz Nagel ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Crown Ether ◽  
Ion Pairs ◽  
Sodium Cation ◽  
Methanol Solution ◽  
Sodium Ion ◽  
Monoclinic Space Group ◽  
Ether Oxygen ◽  
Oxygen Atoms

The complex [Na(15-crown-5)][N(SO2CH3)2] crystallizes at —25°C from a methanol solution containing equimolar amounts of NaN(SO2CH3)2 and 15-crown-S. Its crystallographic data at —95°C are: monoclinic, space group P 21/c, a = 852.1(5), b = 2731.9(12), c = 909.2(4) pm, β = 115.53(4)°, V = 1.910 nm3, Z = 4, Dx = 1.445 Mgm3. The structure in the solid state consists of ion pairs. The sodium cation is coordinated to the five oxygen atoms of the crown ether, one oxygen atom of the anion, and to the nitrogen atom of the anion. The bond distances are Na—O(crown) 238.7-247.2, Na—O(sulfonyl) 234.9, Na—N 275.8 pm. The sodium ion lies 78 pm out of the plane of the crown ether oxygen atoms. The conformation of the coronand is described.

Oxotetrafluoro-vanadate(V): Die Kristallstruktur von [enH2] [VOF4(H2O)]2.

1976 ◽  
Vol 31 (5) ◽  
pp. 541-543 ◽  
Author(s):  
Helmut Rieskamp ◽  
Rainer Mattes
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Trans Position ◽  
Space Group ◽  
X Ray ◽  
In Trans ◽  
Oxygen Atoms

The crystal structure of [enH2][VOF4(H2O)]2 has been determined from X-ray diffractometer data. Crystals are monoclinic, space group C2/c with Z = 4 in a unit cell of dimensions a = 16.576(13), b = 7.781(4), c = 10.338(8) Å, β = 120.0(1)°.The structure was refined by least-squares methods to R 0.053 for 1436 reflections. The structure contains monomeric [VOF4(H2O)]⁻-ions with the oxygen atoms in trans position. The bond distances are 1.577 Å (terminal oxygen) and 2.333 Å (H2O molecule), resp. The V–F distances vary between 1.769(2) and 1.858(2) Å for fluorine atoms involved in strong hydrogen bonds.

scholarly journals Crystal structure of bis(acetato-κO)diaqua(2,2′-bipyridine-κ2N,N′)manganese(II)

2014 ◽  
Vol 70 (9) ◽  
pp. m326-m327 ◽  
Author(s):  
Natarajan Saravanan ◽  
Parasuraman Selvam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Metal Ion ◽  
Water Molecules ◽  
Intramolecular Hydrogen Bonds ◽  
Distorted Octahedral Environment ◽  
Octahedral Environment ◽  
Π Stacking ◽  
Distorted Octahedral ◽  
Intramolecular Hydrogen

In the title monomeric manganese(II) complex, [Mn(CH3COO)2(C10H8N2)(H2O)2], the metal ion is coordinated by a bidentate 2,2′-bipyridine (bpy) ligand, two water molecules and two axial acetate anions, resulting in a highly distorted octahedral environment. The aqua ligands are stabilized by the formation of strong intramolecular hydrogen bonds with the uncoordinated acetate O atoms, giving rise to pseudo-bridging arrangement of the terminal acetate groups. In the crystal, the molecules form [010] zigzag chainsviaO—H...O hydrogen bonds involving the aqua ligands and acetate O atoms. Further, the water and bpy ligands aretransto each other, and are arranged in an off-set fashion showing intermolecular π–π stacking between nearly parallel bipy rings, the centroid–centroid separations being 3.8147 (12) and 3.9305 (13) Å.

scholarly journals Crystal structure of (2-acetylferrocen-1-yl)boronic acid

2019 ◽  
Vol 75 (2) ◽  
pp. 268-271
Author(s):  
Andrea Preuss ◽  
Marcus Korb ◽  
Heinrich Lang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Boronic Acid ◽  
Molecular Packing ◽  
Centrosymmetric Dimer ◽  
Intramolecular Hydrogen Bonds ◽  
Space Group ◽  
Acetyl Group ◽  
Adjacent Molecule ◽  
Intramolecular Hydrogen

(2-Acetylferrocen-1-yl)boronic acid, [Fe(C5H5)(C7H8BO3)] or 2-C(O)CH3-1-B(OH)2–Fc [Fc = Fe(η5-C5H3)(η5-C5H5)], crystallizes in the centrosymmetric space group P21/n. The boronic acid functionality interacts via intramolecular hydrogen bonds with the acetyl group and with the –B(OH)2 functionality of an adjacent molecule. The resulting centrosymmetric dimer exhibits an anti-positioning of the ferrocenyl moieties towards the central B2O4 plane. Consequently, an (Rp ,Sp )-, i.e. a meso configuration is present for this dimer. In the crystal, weak C—H...O hydrogen bonds consolidate the molecular packing.

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