scholarly journals Crystal Structures of Antiarrhythmic Drug Disopyramide and Its Salt with Phthalic Acid

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 379
Author(s):  
Majid Ismail Tamboli ◽  
Yushi Okamoto ◽  
Yohei Utsumi ◽  
Takayuki Furuishi ◽  
Siran Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Antiarrhythmic Drug ◽  
Phthalic Acid ◽  
Ambient Condition ◽  
Gravimetric Analysis ◽  
Asymmetric Unit ◽  
Space Group ◽  
X Ray ◽  
Centrosymmetric Space Group

Disopyramide (DPA) is as a class IA antiarrhythmic drug and its crystallization from cyclohexane at ambient condition yields lower melting form crystals which belong to the monoclinic centrosymmetric space group P21/n, having two molecules in an asymmetric unit. Crystal structure analysis of pure DPA revealed closely associated DPA molecules aggregates via amide–amide dimer synthon through the N–H∙∙∙O hydrogen bond whereas the second amide hydrogen N–H engaged in an intramolecular N–H∙∙∙N hydrogen bond with N-nitrogen of 2-pyridine moieties. Crystallization of DPA and phthalic acid (PA) in 1: 1 stoichiometric molar ratio from acetone at ambient condition yielded block shape crystals of 1:1 DPA_PA salt. Its X-ray single crystal structure revealed the formation of salt by transfer of acidic proton from one of the carboxylic acidic groups of PA to the tertiary amino group of chain moiety (N3-nitrogen atom) of DPA molecules. DPA_PA salt crystals belong to the monoclinic centrosymmetric space group P21/n, comprising one protonated DPA and one PA¯ anion (hydrogen phthalate counterion) in an asymmetric unit and linked by N–H∙∙∙O and C–H∙∙∙O hydrogen bonds. Pure DPA and DPA_PA salt were further characterized by differential calorimetric analysis, thermal gravimetric analysis, powder x-ray diffraction and infrared spectroscopy.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

scholarly journals Synthesis and Single Crystal X-Ray Structure of New (2E)-2-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Mohamed I. Attia ◽  
Hazem A. Ghabbour ◽  
Aida A. El-Azzouny ◽  
Omar A. Al-Deeb ◽  
Maha S. Almutairi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Single Crystal ◽  
Title Compound ◽  
Spectroscopic Characterization ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Imine Bond

Synthesis, spectroscopic characterization and X-ray crystal structure of a new (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide (4) are reported. The stereochemistry of the title compound4, C19H19N5O, about the imine bond [1.296 (4) Å] was assigned to have (E)-configuration. In the urea moiety, the N–H entities aretransto each other, and one of these forms is an intramolecular N–H⋯H hydrogen bond. The compound crystallizes in the monoclinic space groupP21/cwitha= 5.8093 (2) Å,b= 20.5575 (6) Å,c= 14.0355 (5) Å,α= 90.00°,β= 97.365° (2),γ= 90.00°,V= 1662.36 (10) Å3, andZ= 4. The molecules are packed in crystal structure by weak intermolecular hydrogen interactions.

scholarly journals 2,2-Difluoro-3-(4-fluorophenyl)-2H-benzo[e][1,3,2]oxazaborinin-3-ium-2-uide

IUCrData ◽  
2017 ◽  
Vol 2 (8) ◽  
Author(s):  
Błażej Dziuk ◽  
Borys Ośmiałowski ◽  
Anna Zakrzewska ◽  
Krzysztof Ejsmont ◽  
Bartosz Zarychta
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Space Group ◽  
Intermolecular Contacts

There is one independent molecule in the asymmetric unit of the title compound, C13H9BF3NO, which crystallizes in the non-centrosymmetric space groupCc. In the molecular structure, the BF2-carrying ring is distorted from planarity and its mean plane makes a dihedral angle of 42.3 (1)° with the 4-fluorophenyl ring. F atoms are involved in all of the short intermolecular contacts of the crystal structure, which link molecules to form chains along [001] and [010].

scholarly journals N′-[(E)-4-Bromobenzylidene]-2-(4-isobutylphenyl)propanohydrazide

2009 ◽  
Vol 65 (6) ◽  
pp. o1184-o1185 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Ching Kheng Quah ◽  
K. V. Sujith ◽  
B. Kalluraya
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Asymmetric Unit ◽  
Higher Symmetry ◽  
Space Group ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Symmetry Space ◽  
Symmetry Space Group

The asymmetric unit of the title compound, C20H23BrN2O, contains two independent molecules (AandB), in which the orientations of the 4-isobutylphenyl units are different. The dihedral angle between the two benzene rings is 88.45 (8)° in moleculeAand 89.87 (8)° in moleculeB. MoleculesAandBare linked by a C—H...N hydrogen bond. In the crystal, molecules are linked into chains running along theaaxis by intermolcular N—H...O and C—H...O hydrogen bonds. The crystal structure is further stabilized by C—H...π interactions. The presence of pseudosymmetry in the structure suggests the higher symmetry space groupPbca. However, attempts to refine the structure in this space group resulted in a disorder model with highR(0.097) andwR(0.257) values. The crystal studied was an inversion twin with a 0.595 (4):0.405 (4) domain ratio.

Supercell and subcell description of the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate

2006 ◽  
Vol 62 (5) ◽  
pp. 919-925 ◽  
Author(s):  
Małgorzata Hołyńska ◽  
Iwona Bryndal ◽  
Tadeusz Lis
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Data Set ◽  
Space Group ◽  
X Ray ◽  
Average Structure ◽  
Structure Solution

The X-ray diffraction pattern obtained for a crystal of triammonium bis(O-phospho-L-serinate) trihydrate at 100 K displays the presence of weak superstructure reflections with odd l indices. Omission of the superstructure reflections leads to orthorhombic Laue symmetry. The structure may be solved and refined in the space group P212121 as an average structure omitting the weak reflections. The model reveals the presence of O-phospho-L-serinate monoanions, ammonium cations and partly disordered water molecules. The structure solution for the whole data set could be obtained only in the space group P21. There are two monoanions and two dianions of O-phospho-L-serinate per asymmetric unit, as well as six ordered ammonium cations and six water molecules.

scholarly journals Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide

IUCrData ◽  
2020 ◽  
Vol 5 (11) ◽  
Author(s):  
Václav Eigner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Asymmetric Unit ◽  
Methylene Carbon ◽  
Space Group ◽  
Bromide Anion ◽  
Dipole Interactions ◽  
Centrosymmetric Space Group ◽  
Ionic Nature

Herein we report the crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide, C12H13N2S+·Br−, which crystallizes in the monoclinic P21/c centrosymmetric space group. The asymmetric unit contains one 2-[(naphthalen-2-yl)methyl]isothiouronium cation and one bromide anion. The methylene carbon lies in plane of the naphthalene core. In comparison with reference structures, elongation of C—S bonds as well as tilting of the isothiouronium group is observed. Given the ionic nature of the compound, the structure is held by charge-assisted N—H...Br hydrogen bonds, with a noteworthy contribution of dipole–dipole interactions, which form bilayers in the structure. The bilayers are held by the weak London forces.

scholarly journals Crystal structure of strontium perchlorate anhydrate, Sr(ClO4)2, from laboratory powder X-ray diffraction data

2019 ◽  
Vol 75 (4) ◽  
pp. 447-450
Author(s):  
Jooeun Hyoung ◽  
Hyeon Woo Lee ◽  
So Jin Kim ◽  
Hong Rim Shin ◽  
Seung-Tae Hong
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Bond Valence ◽  
Structure Model ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Wyckoff Position

The crystal structure of strontium perchlorate anhydrate, Sr(ClO4)2, was determined and refined from laboratory powder X-ray diffraction data. The material was obtained by dehydration of Sr(ClO4)2·3H2O at 523 K for two weeks. It crystallizes in the orthorhombic space group Pbca and is isotypic with Ca(AlD4)2 and Ca(ClO4)2. The asymmetric unit contains one Sr, two Cl and eight O sites, all on general positions (Wyckoff position 8c). The crystal structure consists of Sr2+ cations and isolated ClO4 − tetrahedra. The Sr2+ cation is coordinated by eight O atoms from eight ClO4 − tetrahedra. The validity of the crystal structure model for Sr(ClO4)2 anhydrate was confirmed by the bond valence method.

Synthesis and Structural Characterization of Diisopropylammonium Trifluoroacetate and Diisoproplyammonium Pentafluoropropionate

2010 ◽  
Vol 65 (4) ◽  
pp. 479-484 ◽  
Author(s):  
Guido J. Reiß ◽  
Michaela K. Meyer
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Van Der Waals Interactions ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Donor Acceptor ◽  
Double Hydrogen

Diisopropylammonium trifluoroacetate ({[iPr2NH2][CF3COO]}; dip tfa; 1) and diisopropylammonium pentafluoropropionate ({[iPr2NH2][C2F5COO]}; dip pfp; 2) have been synthesized and structurally characterized by X-ray diffraction and spectroscopic methods. Both compounds form hydrogen-bonded cyclic dimers (Etter symbol: R44 (12)) in the solid state. The asymmetric unit of 1 contains one trifluoroacetate anion and one dip cation in the centrosymmetric space group Pī. The asymmetric unit of 2 consists of two crystallographically independent pentafluoropropionate anions and two independent dip cations forming dimers in the form of rings, both lying around centers of symmetry in the space group Pī. In dip tfa and dip pfp the cations act as double hydrogen bond donors, and each of the two oxygen atoms of the carboxyl group are single hydrogen bond acceptors. The donor acceptor distances of the N-H...O hydrogen bonds are within the expected range for medium strong hydrogen bonds. The quasi-molecular cyclic dimers are connected with neighboring units only by van der Waals interactions.

The Crystal Structure of Anhydrous Xanthosine Displays Intramolecular O(2′)H ... O(3′) Hydrogen Bond

1984 ◽  
Vol 39 (7-8) ◽  
pp. 720-724 ◽  
Author(s):  
Bogdan Lesyng ◽  
Christian Marck ◽  
Wolfram Saenger
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Crystal Packing ◽  
Direct Methods ◽  
Molecular Conformations ◽  
Space Group ◽  
X Ray ◽  
Sugar Puckering ◽  
Intramolecular Hydrogen

Abstract From an equimolar dipeptide/xanthosine mixture in water/methanol, only the nucleoside crystallized in anhydrous form, space group P212121 with a = 17.406 (5) Å, b = 12.378 (4), c = 5.350 (2) Å, Z = 4, C10H12O6N4, FW = 284.26, Dx = 1.639 g · cm-3. The structure was determined by direct methods on the basis of 984 X-ray data and refined to an agreement index of R = 3.9%. Xanthosine occurs in the syn conformation with χ = -132.7° which is stabilized by an intramolecular hydrogen bond N (3) - H ... O(5′). The pseudorotation parameters for sugar puckering are P = 156° and τm = 38.7° corresponding to C(2′)-endo form. The crystal packing of xanthosine in anhydrous and dihydrate modifications are very different, yet the molecular conformations are similar. In the anhydrous form, an unusual intramolecular hydrogen bond O (2′) - H ... O(3′) is observed.

Crystal structure of an inclusion complex between chiral monoaza-15-crown-5 and S(–)-1-phenyl-ethyl ammonium percholorate

2003 ◽  
Vol 218 (5) ◽  
Author(s):  
Süheyla Özbey ◽  
F. B. Kaynak ◽  
M. Toğrul ◽  
N. Demirel ◽  
H. Hoşgören
Keyword(s):  
Crystal Structure ◽  
Inclusion Complex ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Type

AbstractA new type of inclusion complex, S(–)-1 phenyl ethyl ammonium percholorate complex of R-(–)-2-ethyl - N - benzyl - 4, 7, 10, 13 - tetraoxa -1- azacyclopentadecane, has been prepared and studied by NMR, IR and single crystal X-ray diffraction techniques. The compound crystallizes in space group

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