scholarly journals 4-(4-Chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Molbank ◽  
10.3390/m1047 ◽  
2019 ◽  
Vol 2019 (1) ◽  
pp. M1047 ◽  
Author(s):  
Chien Yeo ◽  
Ainnul Azizan ◽  
Edward Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Uv Spectroscopy ◽  
Three Dimensional ◽  
Membered Ring ◽  
X Ray ◽  
X Ray Crystallography ◽  
Orthogonal Relationship ◽  
Ir And Uv Spectroscopy

The title compound, 4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (1), was synthesized by a hetero-cyclization reaction of 4-chlorophenyl isothiocyanate and formic hydrazide. Compound 1 was characterized by a single-crystal X-ray structure determination as well as 1H and 13C{1H} NMR, IR, and UV spectroscopy, and microelemental analysis. X-ray crystallography on 1 confirms the molecule exists as the thione tautomer and shows the five-membered ring to be planar and to form a dihedral angle of 82.70(5)° with the appended chlorophenyl ring, indicating an almost orthogonal relationship. In the molecular packing, supramolecular dimers are formed via thioamide-N–H⋯S(thione) hydrogen bonds and these are connected by C=S⋯π(triazolyl) and C-Cl⋯π(triazolyl) interactions, leading to a three-dimensional architecture.

Systhesis, Characterization and Spectroscopic Properties of (2E,6E)-2,6-Bis(2,3,4-tri-methoxy-benzylidene)cyclohexanone

2011 ◽  
Vol 396-398 ◽  
pp. 2338-2341
Author(s):  
Xing Chuan Wei ◽  
Zhi Li Liu ◽  
Kun Zhang ◽  
Zhi Yun Du ◽  
Xi Zheng
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Properties ◽  
Spectral Studies ◽  
Double Bonds ◽  
X Ray ◽  
Π Interactions ◽  
X Ray Crystallography

In this paper, (2E,6E)-2,6-Bis(2,3,4-tri-methoxy -benzylidene)cyclohexanone (omitted as tmbcho) (1) was obtained by the reaction of acetic acid, tetrahydrofuran, cyclohexanone and 2,3,4-tri-methoxy-benzaldehyde. Three non-classic hydrogen bonds were observed in the compound. X-ray crystallography shows that the crystal structure is stabilized by intermolecular C-H•••π interactions and it contains plenty of conjugated double bonds. The title compound was characterized by UV-vis and fluorescent spectral studies.

scholarly journals 14,15-Didehydrohellebrigenin

2012 ◽  
Vol 68 (6) ◽  
pp. o1614-o1615
Author(s):  
Tong Yu ◽  
Hai-Yan Tian ◽  
Xiao-Feng Yuan ◽  
Shu-Zhi Hu ◽  
Ren-Wang Jiang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Lactone Ring ◽  
Three Dimensional ◽  
Membered Ring ◽  
Envelope Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Hydroxy Groups

The title compound, C24H30O5, is the didehydro product of the steroid hellebrigenin (systematic name: 3β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolide). It consists of three cyclohexane rings (A, B and C), a five-membered ring (D) and a six-membered lactone ring (E). The stereochemistry of the ring junctions are A/B cis, B/C trans and C/D cis. Cyclohexane rings A, B and C have normal chair conformations. The five-membered ring D with the C=C bond adopts an envelope conformation. Lactone ring E is essentially planar with a mean derivation of 0.006 (4) Å and is β-oriented at the C atom of ring D to which it is attached. There is an O—H...O hydrogen bond in the molecule involving the hydroxy groups. In the crystal, O—H...O hydrogen bonds link the molecules into chains propagating along [010]. The chains are linked by C—H...O contacts into a three-dimensional network.

scholarly journals 1-[N-Methyl-N-(Phenyl)amino]-3- (4-Methylphenyl)Thiourea

Molbank ◽  
10.3390/m1052 ◽  
2019 ◽  
Vol 2019 (1) ◽  
pp. M1052 ◽  
Author(s):  
Chien Yeo ◽  
Edward Tiekink
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Title Compound ◽  
Molecular Conformation ◽  
Phenyl Hydrazine ◽  
X Ray ◽  
X Ray Crystallography

The title compound, 1-[N-methyl-N-(phenyl)amino]-3-(4-methylphenyl)thiourea (1), was synthesized by the reaction of 1-methyl-1-phenyl hydrazine and 4-tolyl isothiocyanate, and was characterized by spectroscopy (1H and 13C{1H} NMR, IR, and UV), elemental analysis as well as by single crystal X-ray crystallography. In the solid state, the molecule exists as the thioamide tautomer and features an anti-disposition of the thioamide–N–H atoms; an intramolecular N–H⋯N hydrogen bond is noted. The molecular conformation resembles that of the letter L. In the molecular packing, thioamide-N1–H⋯S1(thione) hydrogen bonds lead to centrosymmetric eight-membered {⋯HNCS}2 synthons. The dimers are assembled into a supramolecular layer in the bc-plane by phenyl- and methyl-C–H⋯π(phenyl) interactions.

New Inclusion Compounds of Selenourea with Tetraethyl- and Tetra-n-propylammonium Halides

1997 ◽  
Vol 53 (2) ◽  
pp. 262-271 ◽  
Author(s):  
Q. Li ◽  
T. C. W. Mak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Crystal Data ◽  
Tetraethylammonium Chloride ◽  
Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Dimensional Network ◽  
Single Column

Air-sensitive selenourea inclusion complexes tetraethylammonium chloride–selenourea (1/2), (C2H5)4N+.C1−.2[(NH2)2CSe] (1), tetra-n-propyl-ammonium chloride–selenourea (1/3), (n-C3H7)4N+.C1−.3[(NH2)2CSe] (2), tetra-n-propylammonium bromide–selenourea (1/3), (n-C3H7)4N+.Br−.3[(NH2)2CSe] (3), and tetra-n-propylammonium iodide–selenourea (1/1), (n-C3H7)4N+.I−.(NH2)2CSe (4), have been prepared and characterized by X-ray crystallography. Crystal data, Mo Kα radiation: (1), space group P21/n, Z = 4, a = 8.768 (5), b = 11.036 (6), c = 19.79 (1) Å, β = 96.92 (1)°, R F = 0.055 for 1468 observed data; (2), space group Cc, Z = 4, a = 18.091 (4), b = 13.719 (3), c = 11.539 (2) Å, β = 111.93 (3)°, R F = 0.051 for 1187 observed data; (3), space group Cc, Z = 4, a = 18.309  (4), b = 13.807 (3), c = 11.577 (2) Å, β = 112.45 (3)°, R F = 0.049 for 1592 observed data; (4), space group P21/n, Z = 4, a = 8.976 (1), b = 14.455 (2), c = 15.377 (3) Å, β = 94.16(1)°, R F = 0.062 for 1984 observed data. In the crystal structure of (1) the parallel alternate arrangement of selenourea–chloride ribbons and selenourea chains generates a puckered layer and the cations are sandwiched between them. In the isomorphous complexes (2) and (3) wide selenourea–halide double ribbons are crosslinked by bridging selenourea molecules via N—H...Se and N—H...X hydrogen bonds [average N...Se = 3.521 (8) and 3.527 (7), N...Cl = 3.354 (8) and N...Br = 3.500 (7) Å in (2) and (3), respectively] to form a channel-like three-dimensional network and the cations are accommodated in a single column within each channel. In the crystal structure of (4) the selenourea molecules are joined in the shoulder-to-shoulder fashion via N—H...Se hydrogen bonds [N...Se = 3.529 (7) and 3.534 (7) Å] to generate a ribbon and each selenourea molecule also forms a pair of chelating N—H...I hydrogen bonds [N...I = 3.567 (7) and 3.652 (7) Å] to an adjacent iodide ion.

scholarly journals Crystal structure of melaminium cyanoacetate monohydrate

2020 ◽  
Vol 76 (10) ◽  
pp. 1645-1648
Author(s):  
Bhawani Sigdel Regmi ◽  
Allen Apblett ◽  
Douglas Powell
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Membered Ring ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Dimensional Network

The asymmetric unit of the title compound, 2,4,6-triamino-1,3,5-triazin-1-ium cyanoacetate monohydrate, C3H7N6 +·NCCH2COO−·H2O, consists of a melaminium cation, a cyanoacetate anion and a water molecule, which are connected to each other via N—H...O and O—H...O hydrogen bonds, generating an eight-membered ring. In the crystal, the melaminium cations are connected by two pairs of N—H...N hydrogen bonds, forming tapes along [110]. These tapes develop a three-dimensional network through N—H...O, O—H...O, N—H...N and C—H...O hydrogen bonds between the cations, anions and water molecules.

scholarly journals Structure of catalase determined by MicroED

eLife ◽  
2014 ◽  
Vol 3 ◽  
Author(s):  
Brent L Nannenga ◽  
Dan Shi ◽  
Johan Hattne ◽  
Francis E Reyes ◽  
Tamir Gonen
Keyword(s):  
Structure Determination ◽  
Three Dimensional ◽  
Bovine Liver ◽  
Electron Crystallography ◽  
X Ray ◽  
X Ray Crystallography ◽  
Continuous Rotation ◽  
Bovine Liver Catalase ◽  
Diffraction Patterns ◽  
Atomic Analysis

MicroED is a recently developed method that uses electron diffraction for structure determination from very small three-dimensional crystals of biological material. Previously we used a series of still diffraction patterns to determine the structure of lysozyme at 2.9 Å resolution with MicroED (<xref ref-type="bibr" rid="bib26">Shi et al., 2013</xref>). Here we present the structure of bovine liver catalase determined from a single crystal at 3.2 Å resolution by MicroED. The data were collected by continuous rotation of the sample under constant exposure and were processed and refined using standard programs for X-ray crystallography. The ability of MicroED to determine the structure of bovine liver catalase, a protein that has long resisted atomic analysis by traditional electron crystallography, demonstrates the potential of this method for structure determination.

scholarly journals Crystal structure of 4-(prop-2-ynyloxy)-2,2,6,6-tetramethylpiperidin-1-oxyl

2014 ◽  
Vol 70 (9) ◽  
pp. 130-133 ◽  
Author(s):  
Shailesh K. Goswami ◽  
Lyall R. Hanton ◽  
C. John McAdam ◽  
Stephen C. Moratti ◽  
Jim Simpson
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Membered Ring ◽  
Equatorial Orientation ◽  
Propargyl Bromide ◽  
Compound C ◽  
Dimensional Network

The title compound, C12H20NO2, was synthesized from 4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl (hydroxy-TEMPO) and propargyl bromide. The six-membered ring adopts a flattened chair conformation and carries a propynyloxy substituent in an equatorial orientation at the 4-position. The N—O bond length of the piperidin-1-oxyl unit is 1.289 (3) Å. In the crystal, C—H...O hydrogen bonds combine with unusual C—H...π interactions involving the alkyne unit as acceptor to generate a three-dimensional network.

Synthesis, Structure and Spectroscopy of a New Polyiodide in the α,ω-Diazaniumalkane Iodide/Iodine System

2012 ◽  
Vol 67 (5) ◽  
pp. 447-451 ◽  
Author(s):  
Guido J. Reiss ◽  
Martin van Megen
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonds ◽  
Excellent Agreement ◽  
Title Compound ◽  
Structural Parameters ◽  
Three Dimensional ◽  
Monoclinic Space Group ◽  
Spectroscopic Methods ◽  
Trans Conformation ◽  
X Ray

The reaction of 1,4-diaminobutane with hydroiodic acid in the presence of iodine yields the title compound 1,4-diazaniumbutane tetraiodide, C4H14N2I4 (1). The title compound has been structurally characterized by crystallographic and spectroscopic methods (Raman and IR). 1is built up by centrosymmetric 1,4-diazaniumbutane cations in all-trans conformation and linear I42- anions. Both, cations and anions are located on centers of inversion (2/m) in the monoclinic space group C2/m. The hydrogen bonds between the azanium groups and the terminal iodine atoms of the I42- anions lead to a three-dimensional framework. The structural parameters of the tetraiodide anion, derived from X-ray crystallographic data are in excellent agreement with the results from Raman spectroscopy. The Raman and IR data for the analogous a,w-diazaniumalkane tetraiodide salts (H3N-(CH2)6-NH3)I4 (2) and (H3N-(CH2)7-NH3)I4 (3) are reported, and the structures of 1, 2and 3are compared.

Synthesis and Crystal Structure of (dmaaH)2(dmaH)2[P12Sn12N12(NH)2] · 4 dmaa, dmaa = N,N-Dimethylacetamide, dma = Dimethylamine, an Anhydrous Example of the P12N14Cage

2001 ◽  
Vol 56 (10) ◽  
pp. 1020-1024
Author(s):  
Stephan Roth ◽  
Wolfgang Schnick
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystals ◽  
Structure Determination ◽  
Title Compound ◽  
Saturated Solution ◽  
Synthesis And Crystal Structure ◽  
X Ray

Abstract The title compound (dmaaH)2(dmaH)2[P12S12N12(NH)2] · 4 dmaa (1) was obtained by crys­tallization from a saturated solution of anhydrous P12S12N8(NH)6 in N,N-dimethylacetamide (dmaa) as large single crystals. According to the X-ray structure determination (P21/n, a = 1421.8(1), b = 1556.5(2), c = 1645.8(1) pm, ß = 112.207(6)°, Z = 2, 6388 observed reflections, R1 = 0.046, wR2 = 0.111) the anionic cage is built up from twelve P3N3 rings in boat confor­ mation. N,N-dimethylammonium ions (dmaH+) are directly connected to the cage, and pairs of N,N-dimethylacetamidonium ions (dmaaH+) and N,N-dimethylacetamide molecules (dmaa) are interconnected by hydrogen-bonds.

scholarly journals Crystal structure of 4-(4-chlorophenyl)-6-(morpholin-4-yl)pyridazin-3(2H)-one

2015 ◽  
Vol 71 (8) ◽  
pp. 944-946
Author(s):  
Abdullah Aydın ◽  
Mehmet Akkurt ◽  
Murat Şüküroğlu ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Am1 Method ◽  
Maximum Deviation ◽  
Molecular Orbital Calculations ◽  
Equatorial Orientation ◽  
X Ray ◽  
Compound C ◽  
Morpholine Ring

In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N—C bond in an equatorial orientation. The 1,6-dihydropyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related molecules are linked into dimersviaN—H...O hydrogen bonds, formingR22(8) ring motifs. The dimers are connectedviaC—H...O and C—H...Cl hydrogen bonds, forming a three-dimensional network. Aromatic π–π stacking interactions [centroid–centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical molecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

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