Crystal Structure of 4-Bromo-3,4-Dichloro-1-(1-Morpholinyl)-1-(Decylsulfanyl)-2-Nitro-Buta-1,3-Diene

Abstract  

The compound 4-bromo-3,4-dichloro-1-(1-morpholinyl)-1-(decylsulfanyl)-2-nitro-buta-1,3-diene was synthesized from the reaction of 4-bromo-1,3,4-trichloro-1-(decylsulfanyl)-2-nitro-buta-1,3-diene with morpholine and characterized by elemental analysis, IR spectrum, UV spectra, ¹H NMR,¹³C NMR and X-ray single crystal determination. In the title compound, C₁₈H₂₉BrCl₂N₂O₃S, crystallizes in the monoclinic space group P2₁/c, a = 15.8326(4) Å, b = 8.9915(10) Å, c = 16.7528(5) Å, β = 100.808(10)°, V = 2,342.6(3) Å³, Z = 4, R ₁ = 0.0590 and wR ₂ = 0.0940. The morpholine ring adopts a chair conformation. The morpholine ring and the butadiene group are inclined at an angle of 113.4 (1)°. The butadiene unit is not planar as can be expected if the two double bonds are fully conjugated.     

Synthesis and Crystal Structure of a Depside Derivative 2-(2-Methoxy-2-oxoethyl)phenyl 2-(3,4-Dimethoxyphenyl)acetate

Abstract  

A depside derivative, 2-(2-methoxy-2-oxoethyl)phenyl 2-(3,4-dimethoxyphenyl)acetate (3), was synthesized through a facile approach in high yields. Its structure was confirmed by ¹H NMR, ¹³C NMR, ESI mass spectra, elemental analyses and X-ray single crystal diffraction study. Crystal structure analysis revealed that compound 3 crystallized in the monoclinic, space group P2₁/c with the following unit cell parameters: a = 10.173(2) Å, b = 10.459(2) Å, c = 16.516(3) Å, α = 90°, β = 102.30(3)°, γ = 90°, V = 1717.0(6) Å³, Z = 4.     

Synthesis and Crystallographic Characterization of 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1<Emphasis Type="Italic">H</Emphasis>-1,2,4-triazole: A Crucial Intermediate for the Synthesis of Azole Antifungal Drugs

Abstract  

Preparation of oxirane 3 was accomplished in two steps. 1H-1,2,4-triazole was reacted with 2,4-difluoro-α-chloroacetophenone 1 in presence of K₂CO₃ in refluxing toluene to provide compound 2. Compound 2 was treated with trimethylsulfoxonium iodide (TMSI) in aq. NaOH and toluene to provide oxirane 3. Oxirane 3, previously isolated as an oil, was crystallized from (DCM/MeOH) and characterized by X-ray crystallography: triclinic, space group P − 1, a = 7.3225 (15), b = 7.5833 (15), c = 9.856 (2) Å, α = 91.908 (12), β = 100.824 (11), γ = 103.800 (11)°, V = 520.28 (18) ų, Z = 2. The molecule has a stepped conformation with nearly parallel triazole and phenyl rings. Lack of classical hydrogen-bond donors leads to packing dominated by weaker interactions, including C–H···N, C–H···F and F···F contacts.     

Synthesis and Crystal Structure of Nitrogen-rich Compound: 2,5,2′-triazido-1,1′-azo-1,3,4-triazole

Abstract  The title compound 2,5,2′-triazido-1,1′-azo-1,3,4-triazole(2) has been synthesized by the reaction of 2,5,2′-trichloro-1,1′-azo-1,3,4-triazole(1) with sodium azide. Its crystal structure was determined by single-crystal X-ray diffraction. It crystallizes in triclinic, space group P−1 with a = 6.6604(13) ?, b = 6.7035(13) ?, c = 12.916 (3) ?, α = 98.13(3)°, β = 95.56(3)°, γ = 106.48° V = 541.68(18) ?³, Z = 2, C₄HN₁₇, Mr = 287.22, D _c  = 1.761 g cm⁻³, F(000) = 288 and μ(MoKa) = 0.140 mm⁻¹, the final R = 0.0553 and wR = 0.1541. X-ray analysis indicates a stronger delocalization of the azo π bond along the hypothetical N₄ moiety within the title compound than those in(E)-1,2-bis(2,6-diazido-9- azabicyclo[3.3.1]nonan-9-yl)diazene. Index abstract  The title compound 2,5,2′-triazido-1,1′-azo-1,3,4-triazole has been synthesized by the reaction of 2,5,2′-trichloro-1,1′-azo-1,3,4-triazole with sodium azide. Its crystal structure was determined by single-crystal X-ray diffraction. X-ray analysis indicates a stronger delocalization of the azo π bond along the hypothetical N4 moiety within the title compound than those in(E)-1,2-bis(2,6-diazido-9-azabicyclo[3.3.1] nonan-9-yl)diazene.      

Crystal Structure of 3-(4-Methoxy-benzylidene)-isothiochroman-4-one

Abstract  

The title compound, 3-(4-methoxy-benzylidene)-isothiochroman-4-one (C₁₇H₁₄O₂S) was prepared from the reaction of isothiochroman-4-one with benzaldehyde in the presence of small amount of HCl. The structure of the synthesised compound was determined by IR, ¹H NMR and X-ray crystallography. The structure was solved in monoclinic, space group P2₁/n with a = 3.9773 (7) Å, b = 10.918 (2) Å, c = 30.609 (6) Å, β = 90.615 (3)°, V = 1329.1 (4) Å³, Z = 4 and with R _int = 0.047. The bicyclic ring of isothiochroman-4-one moiety does not adopt a planar geometry. The molecular conformation is stable via C10–H···O1 and C16–H···S1 intramolecular hydrogen-bonding interactions. These contacts involve molecules in an extended two-dimensional sheet to the bc plane.     

Synthesis, Crystal Structure of catena-poly [[4,4′-bipyridine-N,N′-bis[(triphenylphosphine)-copper(I)]-pyridine-2-carbaldehyde azine-N,N′:N″,N′″] bis(tetrafluoroboride)]

Abstract  

The title complex [Cu₂(C₁₀H₈N₂)(C₁₂H₁₀N₄)(C₁₈H₁₅)₂(BF₄)₂] _n has been synthesized and characterized by single crystal X-ray analysis. The compound crystallizes in the monoclinic space group P2₁/c with a = 10.450(4) Å, b = 14.027(5) Å, c = 18.950(6) Å, β = 100.459(5)°, V = 2,731.7(16) ų. In the title complex, the cation forms a linear chain, which is bridged by 4,4′-bipyridine and pyridine-2-carbaldehyde azine. The crystallographic asymmetry unit could be expanded polymeric structure using symmetry code: x, 1 + y, z; 1 − x, −y, 1 − z. The Cu(I) atom is coordinated by one P atom of PPh₃ ligand, two N atoms of pyridine-2-carbaldehyde azine ligand and one N atom of 4,4′-bipyridine ligand. There is a crystallographic centre of symmetry at the mid-point of the C–C bond between two pyridine rings of 4,4′-bipyridine.     

Synthesis,Crystal Structures and Physicochemical Properties of Poly[bis(<Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>-Dimethylformamide)tetra(thiocyanato)metal(II) Mercury(II)] (Metal = Cadmium and Manganese)

Abstract  

Two novel single crystals, poly[bis(N,N-dimethylformamide)tetra(thiocyanato)metal(II)mercury(II)] (metal = cadmium and manganese, abbreviated as DTCM and DTMM, respectively) were prepared. The characterizations of DTCM and DTMM were performed by elemental analyses, infrared, X-ray single crystal diffraction. The two title complexes crystallized in the same monoclinic crystallographic system and P2₁/n space group with unit cell parameters: a = 9.2515(2) Å, b = 14.1670(3) Å, c = 16.5898(3) Å, β = 93.0320(10)°, z = 4, D _x  = 2.115 g/cm³ for DTCM, and a = 9.24580(10) Å, b = 14.1110(2) Å, c = 16.4937(2) Å, β = 92.9120(10)°, z = 4, D _x  = 1.960 g/cm³ for DTMM, respectively. The two structures are isostructural. The thermal decomposition processes of the two crystals were investigated by means of thermogravimetric analysis and differential thermal analysis measurements in air.     

Synthesis,Characterization and Antibacterial Activity of <Emphasis Type="Italic">N</Emphasis>-(<Emphasis Type="Italic">N</Emphasis>-Acetic Acid-yl-Phthalimide-5-yl) Maleamic Acid Dihydrate

Abstract  

The compound N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid (C₁₄H₁₀N₂O₇, M _r  = 318) was synthesized and its structure was characterized by elemental analysis, ¹H NMR and IR spectra. The single crystal of the title compound (C₁₄H₁₄N₂O₉, M _r  = 354.27) was cultured and its structure was determined by single crystal X-ray diffraction. The crystal belongs to monoclinic system, space group P21/c with a = 14.3859(19), b = 12.5835(18), c = 8.6934(15) ?, β = 102.824(2)°, V = 1534.5(4) ?³, Z = 4, D _c  = 1.534 g cm⁻³, μ(Mo Kα) = 0.131 mm⁻¹, F(000) = 736. The final refinement gave R = 0.0652, wR(F ²) = 0.1239 for 2,703 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the asymmetric unit of the title compound contains one N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid molecule and two water molecules. One of the two water molecules is disordered. The phthalimide group is essentially planar. The crystal structure of the title compound is stabilized by N–H…O and O–H…O hydrogen bonds interactions. The compound N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid possesses moderate antibacterial activity.     

The crystal structure and absolute configuration ofexo- 0130 0138 V 2 Rc,Ss)-(−)-8-p-tolylsulfinyltetracyclo[4.3.0.02,4.03,7]nonane

The X-ray diffraction study confirms the R_c,S_s strereochemistry of the title compound. Molecules are linked by relatively close intermolecular contacts through 2₁ screw axes (C…O[1−x, 0.5+y, 0.5−z] 3.305 Å) to form weakly bonded chains along they-direction. The tetracylononane group is highly strained with Csp ³-Csp ³ bonds ranging from 1.482(5) to 1.535(5) Å. C₁₆H₁₈OS,I2,a=7.049(2),b=9.807(2),c=20.274 Å, β=96.15(2)°.     

Synthesis,Crystal Structure and Hydrogen-Bonding Patterns in (RS)-1-Carbamoyl Pyrrolidine-2-Carboxylic Acid

Abstract  

The title compound, N-carbamoyl-dl-proline, C₆H₁₀N₂O₃, crystallizes in the triclinic P-1 space group with unit cell parameters a = 7.610 (4) Å, b = 9.259 (5) Å, c = 11.749 (7) Å, α = 110.294 (11)°, β = 101.304 (13)°, γ = 91.391 (16)°, with two crystallographically independent molecules in the asymmetric unit. The ureido and carboxyl groups are equatorial and axial to the pyrrolidine rings, respectively. The pyrrolidine rings adopt envelope and twisted conformations in the residue A and B, respectively. The molecules are joined by N–H···O and O–H···O hydrogen bonds into cyclic structures with graph set R ₂²(8), forming infinite chains parallel to the cb plane with graph set C ₂²(14), that are further connected via N–H···O hydrogen bonds into a three-dimensional network.     

Synthesis,Characterization and Antibacterial Activity of <Emphasis Type="Italic">N</Emphasis>-(2,3,4-Trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine

Abstract  The title compound N-(2,3,4-trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine (C₁₈H₂₁NO₃, M _r = 299.36) was synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2₁/n, with a = 7.2804(5), b = 8.5909(9), c = 26.117(3) ?, β = 92.056(2)°, V = 1,632.4(3) ?³, Z = 4, D _c = 1.218 g cm⁻³, λ = 0.71073 ?, μ(Mo Kα) = 0.083 mm⁻¹, F(000) = 640. The final refinement gave R = 0.0497, wR(F ²) = 0.1157 for 2,879 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the dihedral angle between the two phenyl rings is 25.9 (2)°. The molecule adopts a trans configuration about the central C=N functional bond. The crystal structure is stabilized by C–H…O hydrogen bonds and π–π stacking interactions. The title compound possesses moderate antibacterial activity. Graphical Abstract  The title compound N-(2,3,4-trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine (C₁₈H₂₁NO₃, M _r = 299.36) was synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2₁/n, with a = 7.2804(5), b = 8.5909(9), c = 26.117(3) ?, β = 92.056(2)°, V = 1,632.4(3) ?³, Z = 4, D _c = 1.218 g cm⁻³, λ = 0.71073 ?, μ(Mo Kα) = 0.083 mm⁻¹, F(000) = 640. The final refinement gave R = 0.0497, wR(F ²) = 0.1157 for 2,879 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the dihedral angle between the two phenyl rings is 25.9 (2)°. The molecule adopts a trans configuration about the central C=N functional bond. The crystal structure is stabilized by C–H…O hydrogen bonds and π–π stacking interactions. The title compound possesses moderate antibacterial activity.      

A Sodium Supported Borate Ester: Synthesis,Spectral Characterization and Crystal Structure of dimeric Sodium Organoborate Complex [Na(py)][B(hyncaH<Subscript>−2</Subscript>)<Subscript>2</Subscript>]<Subscript>2</Subscript>

Abstract  A dimeric sodium supported borate complex, [Na(py)][B(hyncaH₋₂)₂]₂ (1) (py = pyridine, hynca = 1-hydroxynaphthalene-2-carboxylic acid), has been synthesised by the reaction of NaBH₄ with two equivalents of hynca in anhydrous THF and following crystallization from py/H₂O solution afforded borate ester derivative. The complex has been fully characterized by FT-IR in the solid state and by NMR (¹H and ¹³C) spectroscopy and electrospray ionization mass spectrometry in solution. The molecular structure of the title compound was determined by single crystal X-ray diffraction. Structure analysis of complex 1 confirmed the presence of an anionic complex [B(hyncaH₋₂)₂]⁻ in which boron atom is coordinated simultaneously by two hynca ligands utilising both alkoxide and carboxylate groups for bonding. The Na atom is six- coordinate to five O atoms of hydroxy carboxylic acid and one pyridine N atom. Crystal data: crystal system, monoclinic, a = 10.971(3) Å, b = 6.839(3) Å, c = 30.545(5) Å, β = 92.20(2)°, space group P2₁/c (#14), V = 2,290(1) Å³, Z = 4. Index Abstract  There are limited examples of alkali metal supported borate ester complexes.      

Synthesis, Spectroscopic Characterization and Crystal Structure of a New Acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2

Abstract  

A new acetyl phosphorylamidate P(O)[NHC(O)C₆H₄(4-NO₂)][N(CH(CH₃)₂)(CH₂C₆H₅)]₂ has been synthesized and characterized by elemental analysis, ¹H, ¹³C and ³¹P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å³, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO₂–C₆H₄–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network.     

Crystal Structure of Trinuclear Nickel(II) Complex with Schiff Base Ligand of <Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>′-Bis(Salicylidene)-1,3-Diiminopropane

Abstract  

A linear trinuclear nickel complex containing the ligand, N,N′-bis(salicylidene)-1,3-diiminopropane(H₂Salpn), is synthesized and characterized by elemental analysis, thermogravimetric analysis, IR spectroscopy and X-ray diffraction techniques. The title complex contains two different molecules, [Ni₃(Salpn)₂(CH₃COO)₂(DMF)₂](1) and [Ni₃(Salpn)₂(CH₃COO)₂(CH₃OH)₂]·2CH₃OH(2). Both molecules are constructed by two mononuclear NiSalpn units linked by a central Ni(II) ion and two bridging acetate anions, the difference between them is: molecule (1) contains two coordinated DMF molecules, while molecule (2) contains two coordinated methanol molecules and two hydrogen bond linked methanol molecules. All the Ni(II) ions are coordinated in disorted octahedral geometry. The crystal of the title complex(formula C₈₆H₁₀₆N₁₀Ni₆O₂₂, M _r 1,984.07) belongs to triclinic system, space group Pī(2) with the following crystallographic parameters: a = 12.1506(11) Å, b = 13.3601(12) Å, c = 14.8600(13) Å, α = 84.894(2)°, β = 70.101(2)°, γ = 81.899(2)°, V = 2243.9(3) ų, Z = 1, Dc = 1.468 g cm⁻³, μ = 1.310 mm⁻¹, F(000) = 1,036, and the final R indices[[I > 2σ(I)]: R ₁ = 0.0545, wR ₂ = 0.1052.     

Bis[(2,3,4-Trimethoxy-Benzylidenepropylideneamino)Phenyl]Ether: Synthesis,Characterization and Crystal Structure

Abstract  

New Schiff base compound bis[(2,3,4-trimethoxy-benzylidenepropylideneamino)phenyl]-ether (1) was synthesized and characterized by elemental analyses (CHN), FT-IR and ¹H-NMR spectroscopy and single-crystal X-ray diffraction. The title compound 1 crystallizes in triclinic system, space group P-1, with a = 6.8255(4) Å, b = 10.4346(4) Å, c = 19.4166(8) Å, α = 86.588(3)°, β = 85.019(4)°, γ = 89.042(4)°, V = 1375.12(11) Å³ and Z = 2. It displays a trans configuration about the C=N double bonds.     

Structural Characterization of New Compound from the Ring-Opening Reaction of 3-(1H-1,2,4-triazol-1-yl)-1,5-Benzothiazepine with Phenylonitrile Oxide

Abstract  

The crystal structure of the product (Z)-2-((Z)-((Z)-1,3-diphenyl-2-(1H-1,2,4-triazol-1-yl)allylidene)amino)phenyl N-hydroxybenzimidothioate (4) was obtained by single crystal X-ray diffraction. The title compound, C₃₀H₂₃N₅OS (4), crystallizes in the triclinic space group, P-1, with unit cell parameters a = 8.3306(17) ?, b = 11.394(2) ?, c = 14.560(3) ?, α = 78.75(3)o, β = 89.96(3)o, γ = 70.56(3)o, Z = 2. In the crystal structure, adjacent molecules are linked by O–H···N hydrogen bonds. H-bonds and π–π stacking are the main non-bonding interactions in the molecular structure and give support to molecular packing stability. In addition, the structure is supported by a weak intermolecular C–H···Cg π-ring interaction. Detail of the synthesis, structures, and spectroscopic properties of the title compound is discussed.     

Crystal Structure and Conformational Analysis of 4-[(<Emphasis Type="Italic">p</Emphasis>-<Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>-Dimethylamino)Benzylidene]-2-Phenyloxazole-5-One

Abstract  

Molecular and crystal structure of 4-[(p-N,N-dimethylamino)benzylidene]-2-phenyloxazol-5-one, C₁₈H₁₆N₂O₂, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 12.1704(23) ?, b = 3.9810(5) ?, c = 30.9603(56) ?, β = 101.176(15)°, Z = 4, D _x = 1.32 g/cm³, μ(Mo Kα) = 0.087 mm⁻¹, and space group is P12₁/c1. The structure was solved by direct methods and refined to a final R = 0.047 for 3166 reflections with I > 2σ(I). The crystal structure is stabilized by C–H⋯O and C–H⋯N type intra-molecular, C–H⋯O type inter-molecular interactions. To enlighten the flexibility and the geometric isomerism (E or Z) of the title compound, the selected torsion angle is varied from −180 to 180° in every 10° separately and molecular energy profile is calculated and analyzed.     

Structures of Three New (Phenylsulfonyl)Indole Derivatives

Abstract  

Three new 1-(phenylsulfonyl)indole derivatives, 3-acetyl-2-ethyl-1-(phenylsulfonyl)indole, (I), 2-benzyl-1-(phenylsulfonyl)indole, (II), and 3-trimethylsilylethynyl-1-(phenylsulfonyl)indole, (III), have been synthesized and their crystal structures determined by single crystal X-ray crystallography. (I), C₁₈H₁₇NO₃S, is triclinic with space group P-1 and cell constants: a = 8.6129(2) Å, b = 8.8366(2) Å, c = 11.0108(2) Å, α = 72.7920(1)°, β = 75.0120(1)°, γ = 77.2550(1)°, V = 763.79(3) ų and Z = 2. (II), C₂₁H₁₇NO₂S, is monoclinic with space group P21/n and cell constants: a = 10.8355(18) Å, b = 10.6987(19) Å, c = 14.472(3) Å, β = 75.0120(1), V = 1675.2(5) ų and Z = 4. (III), C₁₉H₁₉NO₂SSi, is monoclinic with, space group P21/c and cell constants: a = 12.9596(1) Å, b = 10.543(3) Å, c = 13.543(2) Å, β = 93.58°, V = 1846.8(6)ų and Z = 4. All three have the same (phenylsulfonyl)indole skeleton with different ligands attached to the 2- and 3-sites of the indole ring. The angle between the mean planes of the indole and benzyl groups is 76.9(6)° (I), 82.9(3)° (II), 89.6(2)° (III) and between the sulfonyl group with the indole and benzyl rings is 61.2(9)° (I), 59.0((5)° (II), 51.5(6)°, 42.5(8)° (III) and 51.5(6)°(I), 44.3(8)° (II), 47.2(8)° (III), respectively. In addition to the ligand substitutions, weak intermolecular C–H···O hydrogen bond interactions and π stacking interactions between the π orbitals of nearby indole and phenyl rings influence these twist angles. Comparison to a MOPAC AM1 computational calculation supports these observations.     

Synthesis,Characterization and Crystal Structure Determination of a Hepta-coordinated Cadmium(II) Complex with Thiocyanato-bridges

Abstract  A new cadmium(II) complex [(C₂₈H₂₄N₆)Cd(SCN)₂]₂(CH₃OH)₂ (1) has been synthesized and characterized by IR, UV spectra, TG-DTA technique and single crystal X-ray diffraction analysis. The crystallographic data for compound 1: triclinic P1ˉ, a = 9.630(2) Å, b = 11.123(3) Å, c = 15.396(4) Å, α = 106.93(1)°, β = 91.60(1)°, γ = 99.99(1)°, V = 1,548.5(6) Å³, Z = 1, Dc = 1.512 mg/m³, F(000) = 716, R ₁ = 0.0332, wR ₂ = 0.0907. The molecule contains a symmetrical dinuclear unit in which two Cd(II) ions are double bridged by two di-μ-1,3-SCN⁻ anoins with a cadmium–cadmium separation of 6.48 Å. Each Cd(II) ion is seven-coordinated with six nitrogen atoms and a sulfur atom to form a monocapped trigonal prism coordination geometry. In addition, the molecule is further connected by multiform intermolecular C–H···π, π···π interactions and hydrogen bonds to form a three-dimensional supramolecular structure. Graphical Abstract  A hepta-coordinated Cd(II) complex which exhibits a distorted a monocapped trigonal prism coordination geometry has been achieved by using bisbidentate Schiff-base ligand and thiocyanate anion.      

Synthesis and Crystal Structure Analysis of Methyl 2-Hydroxyimino-3-phenyl-propionate

Abstract  

As precursors of α-amino acids, methyl 2-hydroxyimino-3-phenyl-propionate (F.W. 193.20) was synthesized, characterized by ¹H NMR, IR, element analysis and confirmed by X-ray crystal structure analysis. This compound crystallizes in monoclinic class under the space group P2₁/c with cell parameters, a = 8.6435(17) Å, b = 5.4957(11) Å, c = 21.146(4) Å; β = 97.12(3)°, and Z = 4. The structure exhibits inter-molecular hydrogen bonds of the type O–H···N, O–H···O, C–H···O.