The bending behaviour of L-phenylalanine monohydrate soft crystal via reversible hydrogen bonds rupture and remodeling

2022 ◽  
Author(s):  
Yaxiang Gong ◽  
Yuanfeng Wei ◽  
Yuan Gao ◽  
Zunting Pang ◽  
Jianjun Zhang ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Soft Crystal ◽  
Bending Behaviour

The present study found a novel L-phenylalanine monohydrate (L-Phe·H2O) soft crystal, which has the potential to be developed as a medical microdevice owing to its flexibility and biosafety. Structure analysis...

Boron Chelates and Boron-Metal Chelates, X [1]. 3-(2-Hydroxyphenyl)-2,2-diphenyl-1-oxa-3-azonia-2-borata-naphthalene-methanol (1/1): Synthesis, Spectroscopic Investigations and Crystal Structure

1982 ◽  
Vol 37 (11) ◽  
pp. 1450-1455 ◽  
Author(s):  
Rudolf Allmann ◽  
Eberhard Hohaus ◽  
Stanislaw Olejnik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Title Compound ◽  
Chelate Ring ◽  
Boron Chelates ◽  
X Ray ◽  
Membered Chelate Ring ◽  
Compound C ◽  
Overall Ratio

The title compound, C25H20BNO2 · CH3OH, was examined by UV, IR, 1H, and 13C NMK spectroscopy as well as by thermogravimetry and X-ray structure analysis (Pbnb, a = 8.815, b = 17.309, c=28.992 Å, R= 5.5%). These investigations show the six-membered chelate ring (chelate A) to exist as formulated in [2] and not as a five-membered chelate ring B. One methanol molecule connects two chelate molecules by hydrogen bonds, resulting in an overall ratio of chelate to methanol of 1 : 1.

Aminkomplexe des Goldes, Teil 9: Gold(I)-halogenid-Komplexe mit primären und azyklischen sekundären Aminen und ihre Oxidation zu Gold(III)-Derivaten

2018 ◽  
Vol 73 (1) ◽  
pp. 43-74 ◽  
Author(s):  
Cindy Döring ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Secondary Amine ◽  
Primary Amine ◽  
Solvent Free ◽  
Secondary Amines ◽  
Primary Amines ◽  
Direct Reaction ◽  
X Ray

AbstractThe reaction of (tht)AuX (X=Cl or Br; tht=tetrahydrothiophene) with various primary amines L leads to products of the form [L2Au]+X−. Packing diagrams of the corresponding structures are dominated by N–H···X hydrogen bonds and (in some cases) aurophilic contacts. The cyclohexylamine derivative was already known as its dichloromethane ⅔-solvate; we have isolated the solvent-free compound and its pentane ¼-solvate, which all show different packing patterns. With acyclic secondary amines, the products are more varied; LAuX and [L2Au]+[AuX2]− were also found. These gold(I) products were generally formed in satisfactory quantities. The attempted oxidation to Au(III) derivatives with PhICl2 or Br2 proved impossible for the primary amine derivatives [although isopropylamine-trichloridogold(III) was obtained unexpectedly from the corresponding cyanide] and unsatisfactory for the secondary amine derivatives. Products LAuX3 and [L2AuX2]+[AuX4]− were identified but were formed in disappointing yields. In isolated cases protonated products (LH)+[AuCl4]−, (LH+)3[AuCl4]−(Cl−)2 or [(Et2N)2CH]+[AuBr4]− were formed, presumably by involvement of the dichloromethane solvent and/or adventitious water. Here also the yields were poor, and some products arose as mixtures. Direct reaction of amines with AuCl3 or (tht)AuX3 was also unsuccessful. All products were characterized by X-ray structure analysis.

scholarly journals Preparation and Crystal Structure of Zinc Bis[orotate(1–)] Octahydrate

1993 ◽  
Vol 48 (7) ◽  
pp. 961-964 ◽  
Author(s):  
Otto Kumberger ◽  
Jürgen Riede ◽  
Hubert Schmidbaur
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Medical Treatment ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Structure Analysis ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray

A discrete zinc bis[orotate(1—)] complex of the composition Zn(OrH)2·8 H2O has been isolated and characterized by a single-crystal X-ray structure analysis. The crystals are monoclinic, space group P21/c (No. 14), Z = 2, a = 10.884(2), b = 12.896(1), c = 6.954(1) Å, β = 98.27(1)°. The crystal lattice features hexaquo complexes of zinc, the Zn(H2O)62+ cations being associated with two hydrated OrH- ions only through hydrogen bonds. The results are relevant for applications of zinc orotates in medical treatment.

Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs

2009 ◽  
Vol 65 (3) ◽  
pp. 375-381 ◽  
Author(s):  
R. S. Rathore ◽  
B. Palakshi Reddy ◽  
V. Vijayakumar ◽  
R. Venkat Ragavan ◽  
T. Narasimhamurthy
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Structural Requirements ◽  
One Dimensional ◽  
High Binding ◽  
Solid State Materials ◽  
Derivatives Of

Examination of the symmetric Hantzsch 1,4-dihydropyridine ester derivatives of the prototypical nifedipine molecule indicates the tendency of this class of molecule to form a common packing motif. Crystal structure analysis of 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic diesters and analogs reveals that they form extended chains, characterized as the C(6) packing motif, via intermolecular (amine) N—H...O=C (C3,C5 carbonyl) hydrogen bonds. In addition, all the prepared derivatives also satisfy the basic structural requirements for their high binding efficiency to the receptor. The reproducible C(6) packing motif observed among these compounds has a use in the design of solid-state materials.

scholarly journals Zn(II) Curcuminate Complexes with 2,2’-bipyridine and Carboxylates

Molecules ◽  
2019 ◽  
Vol 24 (14) ◽  
pp. 2540 ◽  
Author(s):  
Grabner ◽  
Modec
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Structure Analysis ◽  
Yellow Pigment ◽  
Trigonal Bipyramid ◽  
Crystal Lattices ◽  
Coordination Environment ◽  
X Ray ◽  
Stokes Shifts ◽  
Oxygen Atoms

Two novel zinc(II) compounds with curcuminate (abbreviated as cur–), [Zn(CH3COO)(cur)(bpy)](1)·CH3OH·2H2O (bpy = 2,2’-bipyridine) and [Zn(PhCOO)(cur)(bpy)] (2)·CH3OH, have been synthesized and characterized. Their composition has been determined by single-crystal X-ray structure analysis. Complexes 1 and 2 are similar: in both a five-fold coordination environment of zinc(II) consists of a monodentate carboxylate, a chelating bidentate 2,2’-bipyridine, and curcuminate, which is bound via a deprotonated 1,3-dione moiety. In 1, 2,2’-bipyridine nitrogen atoms and curcuminate oxygen atoms form the base of a square pyramid, whereas the acetate oxygen occupies its apex. The O3N2 donor set in 2 defines a polyhedron which more closely resembles a trigonal bipyramid. The packing in the crystal lattices of both compounds is governed by hydrogen-bonds. Complexes 1 and 2 display higher stability than curcumin in buffered media at pH = 7.0, however, the degradation of coordinated cur– is comparable to that of yellow pigment curcumin (curH) when the pH is raised to 7.2. Both complexes 1 and 2 in DMSO exhibit fluorescence with Stokes shifts of 5367 and 4634 cm−1, respectively.

Imidazolium Phenolates

2009 ◽  
Vol 64 (7) ◽  
pp. 835-839 ◽  
Author(s):  
Norbert Kuhn ◽  
Cäcilie Maichle-Mößmer ◽  
Manfred Steimann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Ion Pairs ◽  
Crystal Structure Analysis

1,3-Diisopropyl-4,5-dimethylimidazolium phenolate (4a), pentafluorophenolate (4b), and pentachlorophenolate (4c) are obtained from 2,3-dihydro-1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene (2) and the corresponding phenols 3 as stable crystals in excellent yields. The crystal structure analyses of compounds 4 reveal the presence of ion pairs linked by almost linear C-H・・・O hydrogen bonds. With 4-hydroxypyridine (5), the carbene 2 gives 1,3-diisopropyl-4,5-dimethylimidazolium 4- pyridinolate (6) whose crystal structure analysis indicates the ions to be connected by a C-H・・・N bond.

Zur Chemie der 1,3,5-Triaza-2-phosphorinan-4,6-dione. Teil X. Umsetzungen von 2-Hydro-1,3,5-trimethyl-1,3,5-triaza-2-oxo-2λ4- phosphorinan-4,6-dion mit Triazin-Derivaten sowie mit einigen Aldehyden / Chemistry of the 1,3,5-Triaza-2-phosphorinan-4,6-diones. Part X. Reactions of 2-Hydro-1,3,5-trimethyl-1,3,5-triaza-2-oxo-2λ4 -phosphorinan-4,6-dione with Triazine Derivatives and with Some Aldehydes

1995 ◽  
Vol 50 (12) ◽  
pp. 1833-1838 ◽  
Author(s):  
Ion Neda ◽  
Michael Farkens ◽  
Holger Thönnessen ◽  
Peter G. Jones ◽  
Reinhard Schmutzler
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Mass Spectra ◽  
Nmr Spectra ◽  
Glyoxylic Acid ◽  
Crystal Structure Analysis ◽  
Membered Ring ◽  
X Ray ◽  
Triazine Derivatives

The reactions o f 2-hydro-1,3,5-trim ethyl-1,3,5-triaza-2-oxo-2λ4 -phosphorinan-4,6-dione 1 with the triazine derivatives, 1,3,5-trimethyl- and 1,3,5-tribenzyl-hexahydro-1,3,5-triazine, are described. The reaction of three equivalents of 1 with one equivalent of the triazine derivative gave 2 and 3. Both compounds were characterized via their 1H, 13C, and 31P NMR spectra, mass spectra and, in the case of 2, by an X-ray crystal structure analysis, which showed an almost planar six-membered ring; hydrogen bonds of the form N-H···O link the molecules in centrosymmetric pairs. The reactions of 1 with the aldehydes glyoxylic acid, 2-hydroxybenzaldehyde and 3,4,5-trimethoxybenzaldehyde gave addition products. The C (:O) group o f the aldehyde is inserted into the P -H bond o f 1. The resulting compounds 4 ,5 and 6 were characterized through their 1H, 13C, and 31P NMR spectra, and mass spectra.

Isolated versus Condensed Anion Structure III: The Influence of the Cations 1,3-propanediammonium, 1,4-butanediammonium, /n-propylammonium, /n-butylammonium and /n-pentylammonium on Structures and Phase Transitions of ZnBr42- Salts. A81 Br NQR and X-ray Structure Analysis

1997 ◽  
Vol 52 (6-7) ◽  
pp. 550-560 ◽  
Author(s):  
Hideta Ishihara ◽  
Shi-qi Dou ◽  
Keizo Horiuchi ◽  
Helmut Paulus ◽  
Hartmut Fuess ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Phase Transitions ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Phase Ii ◽  
Crystal Structure Analysis ◽  
X Ray ◽  
Dsc Measurements

Abstract The influence of the cations on the condensation of the anions in the salts (A´)Zn(II) Br4 and (A) 2 Zn(II)Br4 is studied by 81Br NQR and X-ray crystal structure analysis. (A´)Zn(II)Br4 (A´ = [H3N(CH2)3NH3]2+) (1) shows a phase transition at 474 K. The phase II of (1) crystallizes with isolated [ZnBr4]2- tetrahedra: monoclinic P21 /n, Z = 4, a = 1108.4 (5), b = 1096.8 (2), c = 1118.5 (6) pm, and β= 117.07(4)° at 296 K. A quartet was observed in the 81Br NQR spectrum of phase II: 61.634,58062, 56.675, and 53.673 MHz (77K); 59.193, 57.448, 56.015, and 52.515 MHz (301 K).(A)2 ZnBr4 (A = [n-H3C(CH2)2NH3 ]+ (2) and [n-H3C(CH2)3NH3 ]+ (3)) also show structures with isolated [ZnBr4]2- tetrahedra. The compound (2) crystallizes with P21/c, Z = 4, a = 771.8(3), b = 1061.9(4), c = 2054.2 (7) pm, and β = 106.75(1)° at 291 K. The compound (3) crystallizes with P21/c, Z = 4, a = 768.9(4), b = 2229.6(10), c = 1071.6(5) pm, and β = 91.70(3)° at 295 K. 81Br NQR and DSC measurements on [H3N(CH2)4 NH3]ZnBr4 (4), and [n-H3 C(CH2)4NH3]2ZnBr4 (5) were also performed. The compound (4) shows several phase transitions at 349 K and higher temperatures, and a quartet in the 81r NQR spectrum could be observed between 77 and 330 K: 65.992,65.544, 59.900, and 50.162 MHz (77 K); 63.787, 62.963, 59.928, and 50.364 MHz (320 K). The compound (5) shows also a phase transition at 244 K, and a quartet of 81Br lines could be observed in the NQR spectrum between 77 and 244 K: 61.279, 58.933, 57.869, and 56.485 MHz (77 K); 59.712, 56.936, 57.409, and 54.793 MHz (240 K). The various influences of the cations, such as size and hydrogen bonds on the condensation of [MX4]2-(M = Zn, Cd; X = C1, Br) are discussed.

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