Home Crystal structure of ethyl 4-amino-5-(5-methyl-1-(4-tolyl)-1H-1,2,3-triazole-4-carbonyl)-2-(phenylamino)thiophene-3-carboxylate, C24H23N5O3S
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Crystal structure of ethyl 4-amino-5-(5-methyl-1-(4-tolyl)-1H-1,2,3-triazole-4-carbonyl)-2-(phenylamino)thiophene-3-carboxylate, C24H23N5O3S

  • Mohammed H. Geesi , Hanan A. Mohamed , Bakr F. Abdel-Wahab , Amany S. Hegazy , Benson M. Kariuki and Gamal A. El-Hiti EMAIL logo
Published/Copyright: June 4, 2018
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 233 Issue 4

Abstract

C24H23N5O3S, triclinic, P1̅ (no. 2), a = 9.1704(9) Å, b = 10.1253(11) Å, c = 12.2182(14) Å, α = 83.686(10)°, β = 89.542(9)°, γ = 76.982(9)°, V = 1098.5(2) Å3, Z = 2, Rgt(F) = 0.0551, wRref(F2) = 0.1510, T = 296(2) K.

CCDC no.: 1844847

Table 1:

Data collection and handling.

Crystal:Needle, yellow
Size:0.37 × 0.21 × 0.13 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:1.85 mm−1
Diffractometer, scan mode:SuperNova φ and ω-scans
θmax, completeness:29.99°, >99%
N(hkl)measured, N(hkl)unique, Rint:9769, 5171, 0.032
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 3341
N(param)refined:300
Programs:CrysAlisPro [1], SHELX [2, 3] , WinGX and Ortep [11]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

AtomxyzUiso*/Ueq
C10.1586(3)−0.1973(3)0.5590(3)0.0885(9)
H1A0.117670−0.2402730.5040990.133
H1B0.241182−0.2613840.5963580.133
H1C0.082841−0.1674400.6111970.133
H1D0.176792−0.2057920.6370040.133
H1E0.053280−0.1846800.5447440.133
H1F0.211621−0.2786250.5299060.133
C20.2120(3)−0.0766(3)0.5048(2)0.0643(7)
C30.2024(3)−0.0452(3)0.3915(2)0.0692(7)
H30.159406−0.0982270.3495840.083
C40.2544(3)0.0619(3)0.3393(2)0.0616(6)
H40.2455190.0816720.2631310.074
C50.3197(2)0.1395(3)0.40043(18)0.0538(6)
C60.3314(3)0.1108(3)0.51376(19)0.0627(6)
H60.3761900.1629120.5553660.075
C70.2761(3)0.0043(3)0.5643(2)0.0668(7)
H70.282234−0.0135300.6406380.080
C80.4566(2)0.4286(3)0.28995(18)0.0542(6)
C90.3712(2)0.3756(3)0.36957(17)0.0538(6)
C100.2778(3)0.4372(3)0.4594(2)0.0682(7)
H10A0.1961940.3928980.4731560.102
H10B0.2389630.5326830.4376520.102
H10C0.3379170.4257250.5251610.102
C110.4792(2)0.5688(3)0.27327(18)0.0557(6)
C120.5619(2)0.6132(3)0.18264(18)0.0523(6)
C130.5799(2)0.7468(3)0.15920(18)0.0517(6)
C140.6680(2)0.7656(2)0.06442(17)0.0490(5)
C150.7184(2)0.6425(2)0.01817(17)0.0491(5)
C160.7118(2)0.8890(3)0.02047(19)0.0533(6)
C170.7086(3)1.1197(3)0.0473(2)0.0644(7)
H17A0.6326521.1980320.0642350.077
H17B0.7268571.130091−0.0310990.077
C180.8490(3)1.1136(3)0.1097(2)0.0778(8)
H18A0.8316151.0996200.1872210.117
H18B0.8803191.1978180.0928370.117
H18C0.9258351.0395720.0891980.117
C190.8743(2)0.5255(3)−0.12913(18)0.0526(6)
C200.8436(3)0.3976(3)−0.1163(2)0.0673(7)
H200.7729250.378557−0.0655590.081
C210.9173(3)0.2974(3)−0.1785(2)0.0792(8)
H210.8972190.210909−0.1682090.095
C221.0195(3)0.3244(3)−0.2550(2)0.0783(8)
H221.0690310.256887−0.2966110.094
C231.0481(3)0.4525(4)−0.2696(2)0.0756(8)
H231.1163410.472029−0.3221560.091
C240.9774(3)0.5513(3)−0.2078(2)0.0638(7)
H240.9985510.637401−0.2184840.077
N10.38313(19)0.2453(2)0.34652(14)0.0545(5)
N20.4711(2)0.2189(2)0.25693(16)0.0622(5)
N30.5141(2)0.3305(2)0.22421(16)0.0607(5)
N40.5175(2)0.8463(2)0.22077(16)0.0643(6)
H4A0.4645540.8286790.2765880.077
H4B0.5305210.9276100.2043290.077
N50.80860(19)0.6336(2)−0.06973(14)0.0546(5)
H50.8301010.709702−0.0942300.066
O10.4214(2)0.64891(19)0.34080(14)0.0713(5)
O20.79200(18)0.89881(18)−0.05869(13)0.0640(5)
O30.65593(18)0.99586(18)0.07665(14)0.0653(5)
S10.65561(6)0.50883(6)0.08608(5)0.05279(19)

Source of material

The title compound was synthesized from reaction of an equimolar mixture of ethyl 2-cyano-2-(4-hydroxy-4-(5-methyl-1-(4-tolyl)-1H-1,2,3-triazol-4-yl)-3-phenylthiazolidin-2-ylidene)acetate, hydroxylamine hydrochloride and anhydrous potassium carbonate in anhydrous ethanol under reflux for 4 h. The mixture was allowed to cool to room temperature and poured into ice-water. The solid obtained was collected by filtration, dried and recrystallized from DMF to give pale-yellow crystals (Mp. 211−212 °C; lit. Mp. 210 °C [4]) of the title compound (68%).

Experimental details

All hydrogen atoms were placed in calculated positions and refined using a riding model. Difference Fourier calculation indicated disorder in the tolyl methyl group and the group was refined with two positions rotated by 60° from each other (AFIX 123 instruction in SHELXL [3]) The other methyl groups (AFIX 137) were allowed to rotate about the C-C bond and Uiso values for all methyl groups were set to 1.5Ueq(C). The Uiso values for the amine (AFIX 93), methylene (AFIX 23), aromatic hydrogens (AFIX 43) were set to 1.2Ueq(C, N).

Comment

Thiophene derivatives have been used as building blocks in drugs since they show various pharmacological activities such as antibacterial, anti-inflammatory, anticancer, and antiviral [5], [6], [7] properties. Compounds containing the 1,2,3-triazole moiety have also shown a variety of biological activities [8], [9], [10].

The asymmetric unit consists of one molecule. The methyltriazole-carbonyl-aminothiophene-carboxylate group (A) is planar with a maximum deviation of 0.124(2) Å from the least squares plane. With a twist of just 8.3(1)°, the phenylamine group is also almost co-planar with A, whereas the angle is 48.0(1)° for the tolyl group. The ethoxy group also deviates from the plane with a C18-C17-O3-C16 torsion angle of 86.4(3)°. In the crystal, the molecules pack in layers parallel to (101). For adjacent layers, the planes through A and the phenylamine groups are separated by about 3.65 Å.

Acknowledgements

The project was supported by King Saud University, Deanship of Scientific Research, Research Chairs.

References

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Received: 2018-02-26
Accepted: 2018-05-23
Published Online: 2018-06-04
Published in Print: 2018-07-26

©2018 Mohammed H. Geesi et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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  78. Crystal structure of 1-heptylpyridazin-1-ium iodide, C11H19N2I
  79. The crystal structure of N-butylpyridinium bis(μ2-dichlorido)-tetrachloridodicopper(II), C18H28N2Cu2Cl6
  80. Crystal structure of 6-hydroxy-5-((2-hydroxy-6-oxocyclohex-1-en-1-yl)(4-methoxyphenyl)methyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, C20H22N2O6
  81. Crystal structure of bis(acetonitrile)-diaqua-dichloridoiron(II), C4H10Cl2N2O2Fe
https://doi.org/10.1515/ncrs-2018-0002
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Articles in the same Issue

  1. Cover and Frontmatter
  2. Crystal structure of (E)-1-(4-(((E)-2-hydroxy-5-methylbenzylidene)amino)phenyl)ethan-1-one O-methyl oxime, C17H18N2O2
  3. Crystal structure of 1,3,5,7-tetraazaadamantane-1,3-diium 2,5-dicarboxyterephthalate, C16H18N4O8
  4. Crystal structure of guanidinium tetrabutyl-ammonium 5-hydroxyisophthalate dihydrate, C25H50N4O7
  5. Crystal structure of poly[aqua-(μ2-5-methoxyisophthalate-κ3O,O′:O′′)-(μ2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-κ2N:N′)nickel(II), NiC21H20N6O6
  6. Crystal structure of aqua-bis(3,4-dimethoxybenzoato-κ1O)-(2,2′-bipyridine-κ2N,N′)copper(II), C28H26CuN2O9
  7. Crystal structure of catena-poly[aqua-(μ2-(3,5-di(1H-imidazol-1-yl)-pyridine-κ2N:N′)-(μ2-2-(carboxylatomethyl)benzoato-κ2O:O′)] cadmium(II), C20H17CdN5O5
  8. The crystal structure of catena-poly[chlorido-(μ2-5-methyl-1,3,4-thiadiazole-2-thiolato-κ2S:N)mercury(II)], C3H3ClHgN2S2
  9. Crystal structure of (E)-2,4-dichloro-6-(((4-methyl-2-nitrophenyl)imino)methyl)phenol, C14H10Cl2N2O3
  10. Crystal structure of a new polymorph of bis[μ-1,3-bis(diphenylphosphino)propane-κ2P:P′-disilver(I)] bis(tetrafluoroborate), [Ag(dppp)]2(BF4)2, C54H52Ag2B2F8P4
  11. The crystal structure of 2-phenyl-4,6-bis(R-tert-butylsulfonamido)-1,3,5-triazine – ethyl acetate (2/1), C38H58N10O6S4
  12. Crystal structure of 6-amino-8-(2-methoxy-phenyl)-2-methyl-2,3,8,8a-tetrahydro-1H-iso-quinoline-5,7,7-tricarbonitrile monohydrate, C20H21N5O2
  13. Crystal structure of methyl (1-phenylethyl)carbamate, C10H13NO2
  14. Crystal structure of dimethanol-(μ2-squarato-κ2O:O′)-tetrakis(tri-p-tolylphosphane-κP)disilver(I) – methanol (1/2), C92H98Ag2O8P4
  15. Crystal structure of catena-poly[bis(μ2-1,4-bis(triazol-1-ylmethyl)benzene-κ2N:N′)-bis(5-tert-butyl-isophthalate-κO)copper(II)]tetrahydrate, C36H46CuN6O12
  16. Crystal structure of 4-aminopyridinium 4-acetyl-(pyridin-4-yl)-1H-1,2,3-triazol-5-olate monohydrate, C14H16N6O3
  17. Crystal structure of 2-(8-bromo-2-phenylimidazo[1,2-α]pyridin-3-yl)-6,7-dimethyl-3-phenylquinoxaline, C29H21BrN4
  18. Crystal structure of aqua(1-(2-pyridyl)ethanone oxime-κ2N,N′)(1-(2-pyridyl)ethanone oximato-κ2N,N′) nitrate monohydrate, C14H19N5O7Cu
  19. Crystal structure of poly[tetraaqua-(μ4-oxalato-κ4O,O′:O′′,O′′′)-(μ8-benzene-1,2,4,5-tetracarboxylato-κ8O1:O2:O3:O4:O5:O6:O7:O8)yttrium(III)], C6H5O8Y
  20. Crystal structure of bis{catena-poly[(μ2-1,2-bis(4-pyridyl)ethane-κ2N:N′)silver(I)]} diaqua-bis(5-(4-carboxyphenyl)pyridine-2-carboxylato-κ2N,O)-(μ2-1,2-bis(4-pyridyl)ethane-κ2N:N′)disilver(I) octahydrate, C31H35Ag2N4O9
  21. Crystal structure of (E)-N-(2-(benzylamino)-2-oxo-1-(4-oxo-4H-chromen-3-yl)ethyl)-N-(4-bromophenyl)-3-chloroacrylamide hydrate, C27H22BrClN2O5
  22. Crystal structure of catena-poly[octaaqua-bis(μ2-4,6-dicarboxyisophthalate-κ2O:O′)cadmium(II)disodium(I)] dihydrate, C20H28CdNa2O26
  23. Crystal structure of acetonitrile{bis(2-benzimidazolylmethyl)amine-κ3N,N′,N′′}-{maleato-κO}zinc(II) perchlorate - acetonitrile (1/1), C24H24ClN7O8Zn
  24. Crystal structure of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-7-methyl-5-oxo-2H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H10Br2N2O4
  25. Crystal structure of catena-poly[diaqua-(μ2-3,5-bis(pyridin-4-ylmethoxy)benzoate-κ2N:O) manganese(II)] tetrahydrate [(3,5-bis-(pyridin-4-ylmethoxy)-benzoic-κ1Oκ1N) manganese(II)] trihydrate, C38H42MnN4O14
  26. The crystal structure of 2-carboxybenzaldehyde-2-phenylacetohydrazone, C16H14N2O3
  27. The crystal structure of poly[μ2-aqua-(μ2-2-naphthylamine-1-sulfonato-κ3O,O′:O′′)sodium(I)], C10H10N1O4S1Na
  28. The crystal structure of phthalazin-1(2H)-one, C8H6N2O1
  29. Crystal structure of 3,5-bis(trifluoromethyl)benzyl(Z)-N-(adamantan-1-yl)morpholine-4-carbothioimidate, C24H28F6N2OS
  30. Crystal structure of diazido-bis(μ2-pyridin-2-ylmethanolato-κ2N:O)-bis(pyridin-2-ylmethanolato-κ2N,O)dicobalt(III) – methanol (1/3), C27H35Co2N10O7
  31. Crystal structure of N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinesulfonamide, C14H14F3N5O6S
  32. Crystal structure of 1-phenyl-N′-(1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide, C28H20N6O2S2
  33. The crystal structure of poly[bis(4-hydroxybenzoato-κO)-(μ2-4,4′-bipyridine-κ2N:N′)copper(II)] hydrate, C24H20N2O7Cu
  34. Crystal structure of poly[μ3-5-(4-(2,6-di(pyridine-2-yl)pyridine-4-yl)phenoxy)isophthalato-κ5O:O′,O′′:N,N′,N′′cobalt(II)], C29H17CoN3O5
  35. Crystal structure of poly[μ3-5-(4-(2,6-di(pyridine-2-yl)pyridine-4-yl)phenoxy)isophthalato-κ6O:O′,O′′:N,N′,N′′)cobalt(II)] C29H17CoN3O5
  36. Crystal structure of diaqua-(acetato-κ3O,O′:O′′)-(μ3-4,6-di(1H-imidazol-1-yl)isophthalato-κ4O:O′:O′′,O′′′)lanthanum(III), C16H15LaN4O8
  37. Synthesis and crystal structure of 6-carboxy-1-(3,5-dicarboxyphenyl)-1H-benzo[d]imidazol-3-ium-5-carboxylate dihydrate, C18H12N2O8
  38. Crystal structure of (E)-2-hydroxybenzaldehyde O-(2-(((E)-(4-(dimethylamino)benzylidene)amino)oxy)ethyl)oxime, C18H21N3O3
  39. Crystal structure of bis{2-((E)-((4-((E)-1-(methoxyimino)ethyl)phenyl)imino)methyl)phenolato-κ2N,O}zinc(II), C32H30N4O4Zn
  40. Crystal structure of bis(9-aminoacridin-10-ium) tetrachloridocuprate(II) monohydrate, C26H24Cl4CuN4O
  41. The crystal structure of 4-tert-butyl-N′-[(E)-(4-fluoro-3-methoxyphenyl)methylidene]benzohydrazide, C19H21F1N2O2
  42. Crystal structure of (E)-3-(3-(5-methyl-1-4-tolyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)-1-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)prop-2-en-1-one, C31H26N8O
  43. Crystal structure of (E)-N′-(4-methoxybenzylidene)-5-methyl-1-(4-tolyl)-1H-1,2,3-triazole-4-carbohydrazide, C19H19N5O2
  44. Crystal structure and molecular packing of O-ethyl (2-chlorophenyl)carbamothioate, C9H10ClNOS
  45. Crystal structure of pyrene-2-carbaldehyde, C17H10O
  46. Crystal structure of (E)-2,4-diiodo-6-(4-methyl-2-nitrostyryl)phenol, C14H10I2N2O3
  47. Crystal structure of (E)-2,4-dichloro-6-(((4-methoxy-2-nitrophenyl)imino)methyl)phenol, C14H10Cl2N2O4
  48. Crystal structure of (E)-2-bromo-4-chloro-6-(4-methoxy-2-nitrostyryl)phenol, C14H10BrClN2O4
  49. Crystal structure of (E)-4,6-diiodo-2-(((4-methoxy-2-nitrophenyl)imino)methyl)-3-methylphenol, C14H10I2N2O4
  50. The crystal structure of 7-bromo-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid an intermediate of the ozenoxacin synthesis, C14H12BrNO3
  51. Crystal structure of bis(N-(1-(pyrazin-2-yl)ethylidene)nicotinohydrazonato-κ3N,N′,O)copper(II) C24H20N10O2Cu
  52. Crystal structure of diaqua-dinitrato-k2O,O′((Z)-N-((E)-1-(pyrazin-2-yl)ethylidene)nicotinohydrazonato-k3N,N′,O)europium(II), C12H14N7O9Eu
  53. Crystal structure of ethyl 4-amino-5-(5-methyl-1-(4-tolyl)-1H-1,2,3-triazole-4-carbonyl)-2-(phenylamino)thiophene-3-carboxylate, C24H23N5O3S
  54. The crystal structure of acridin-10-ium2-carboxybenzoate, C21H15NO4
  55. The crystal structure of 3-((phenylamino)methylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione, C16H17N1O4
  56. Crystal structure of 12-chloro-5,6,7,12-tetrahydrodibenzo[c,f][1,5]oxastibocine, C14H12ClOSb
  57. Crystal structure of 4-((1,3-dioxoisoindolin-2-yl)methyl)phenethyl 4-methylbenzenesulfonate, C24H21NO5S
  58. Crystal structure of 3-methyl-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C9H8N2OS
  59. Crystal structure of tert-butyl (2-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl)carbamate, C15H19N3O3S
  60. Crystal structure of ethyl 5-formyl-3,4-dimethylpyrrole-2-carboxylate–1-(propan-2-ylidene)thiosemicarbazide (1/1), C14H22N4O3S
  61. Crystal structure of bis-(N′-(5-ethoxycarbonyl-3,4-dimethyl-pyrrol-2-yl-methylidene)-3-hydroxybenzohydrazide-κ2O,N)copper(II) – dimethylformamide (1/2), C40H50N8O10Cu
  62. Crystal structure of bis(acetato-κO)bis{2-((1H-tetrazol-1-yl)methyl)-1H-benzo[d]imidazole-κN}zinc(II), C22H22N12O4Zn
  63. Crystal structure of 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione, C17H14N6S
  64. Crystal structure of (Z)-N-(4-nitrophenyl)-3-phenyl-3-(phenylamino)acrylamide, C21H17N3O3
  65. Crystal structure of 1,1′-(pentane-1,5-diyl)bis(3-methyl-1H-imidazol-3-ium)bis(hexafluorophosphate), C13H22F12N4P2
  66. Synthesis and crystal structure of bis(furan-2-ylmethanaminium)-catena-[bis(μ2-phthalato-κ2O:O′)cobalt(II)], C26H24CoN2O10
  67. Crystal structure of methyl (R)-4-(o-chlorobenzoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate, C17H20ClNO3S
  68. Crystal structure of 2-[[4-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]phenyl] methyl]-1H-isoindole-1,3(2H)-dione, C28H29N3O3
  69. The crystal structure of benzenaminium 5,7-dihydroxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate hydrate, C21H19NO8S
  70. Crystal structure of semiconducting potassium poly[(μ2-tetraselenido-κ2Se1:Se4)(μ2-pentaselenido-κ1Se1:Se1)argentate(I)], K3AgSe9
  71. Crystal structure of 2-isopropyl-8-methyl-phenanthrene-3,4-dione, C18H16O2
  72. Crystal structure of 2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione, C19H22O2
  73. Crystal structure of (E)-2-(1-((2-aminophenyl)imino)ethyl)-4-bromophenol, C14H13BrN2O
  74. Crystal structure of 1,1-di(4-cyanophenyl)-2,2-diphenylethene, C28H18N2
  75. Crystal structure of bis(hydroxylamido-κ2O,N)-oxido(1H-pyrazole-3-carboxylato-κ2O,N)vanadium(V), C4H7N4O5V
  76. The crystal structure of In1.2B3O5.6(OH)1.4
  77. The crystal structure of chlorido(2-(1H-pyrazol-3-yl)phenolato-κ2N,O)(2-(1H-pyrazol-3-yl)phenol-κN)copper(II), C18H15ClCuN4O2
  78. Crystal structure of 1-heptylpyridazin-1-ium iodide, C11H19N2I
  79. The crystal structure of N-butylpyridinium bis(μ2-dichlorido)-tetrachloridodicopper(II), C18H28N2Cu2Cl6
  80. Crystal structure of 6-hydroxy-5-((2-hydroxy-6-oxocyclohex-1-en-1-yl)(4-methoxyphenyl)methyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, C20H22N2O6
  81. Crystal structure of bis(acetonitrile)-diaqua-dichloridoiron(II), C4H10Cl2N2O2Fe
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