Home Physical Sciences Crystal structure of bis(acetato-κ1O)-bis(methanol-κ1O)-(1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol) cobalt(II), C34H50Cl2N6O10Co
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Crystal structure of bis(acetato-κ1O)-bis(methanol-κ1O)-(1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol) cobalt(II), C34H50Cl2N6O10Co

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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 241 Issue 2

Abstract

C34H50Cl2N6O10Co, triclinic, P 1 ̅ , a = 8.9911(16) Å, b = 10.3511(19) Å, c = 12.843(4) Å, α = 108.315(4)°, β = 108.872(4)°, γ = 97.462(3)°, V = 1037.5(4) A3, Z = 1, R gt (F) = 0.0415, w R ref (F2) = 0.1266, T = 296(2) K.

CCDC no.: 2471607 

The molecular structure is shown in the figure. Table 1 contains the crystallographic data and the list of the atoms including atomic coordinates and displacement parameters can be found in the cif-file attached to this article.

Table 1:

Data collection and handling.

Crystal: Red block
Size: 0.18 × 0.14 × 0.10 mm
Wavelength: Mo Kα radiation (0.71073 Å)
µ: 0.60 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω scans
θmax, completeness: 25.4°, 99 %
N(hkl)measured, N(hkl)unique, Rint: 5373, 3759, 0.016
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 3012
N(param)refined: 250
Programs: Bruker, 1 SHELX, 2 , 3 Diamond, 4 Olex2 5

1 Source of material

The 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol (0.2958 g, 1.00 mmol) was dissolved in methanol (10 mL). Subsequently, cobalt(II) acetate tetrahydrate (0.1245 g, 0.5 mmol) was added to the solution. The reaction mixture was stirred at room temperature for 2 h. The red block crystals of the target complex were obtained through slow evaporation of the ethanol.

2 Experimental details

Hydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms, with C–H = 0.96 Å (methyl), Uiso(H) = 1.5 Ueq(C), C–H = 0.98 Å (methine), Uiso(H) = 1.2 Ueq(C), C–H = 0.93 Å (aromatic and alkenyl), Uiso(H) = 1.2 Ueq(C), and O–H = 0.82 Å (hydroxyl), Uiso(H) = 1.5 Ueq(O).

3 Comment

Fungi are responsible for severe infectious diseases affecting plants worldwide. Among microorganisms, fungi cause the most economic damage to crops. 6 , 7 The 1,2,4-triazole fungicides are the most commonly used drugs to control fungal diseases in crops. 8 However, widespread application has accelerated the emergence of resistant strains. 9 , 10 To enhance bioactivity and reduce antifungal resistance, structural modifications of 1,2,4-triazole fungicides, such as coordination with metal salts have been explored. 11 , 12 , 13 Triadimenol, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, is a highly efficient 1,2,4-triazole fungicide characterized by low toxicity, minimal residue, and prolonged efficacy. It effectively controls powdery mildew, rust disease, leaf spots and anthracnose. In this paper, a novel triadimenol Co(II) complex is described.

The asymmetric unit of the title complex contains one half of Co(II) cation, one acetate anion, one triadimenol ligand and one methanol molecule. The Co(II) center exhibits a distorted octahedral coordination geometry, defined by two oxygen atoms from two acetate anions, two nitrogen atoms of the triadimenol triazole rings, and two oxygen atoms from methanol molecules. The Co–N length (Co–N1 = 2.132(2) Å), Co–O lengths (Co–O4 = 2.0911(19) Å, Co–O5 = 2.114(2) Å), and the bond angles of N1–Co–O4, O4–Co–N1i, O4–Co–O5, O4–Co–O5i, N1–Co–O5, and O5–Co–N1i ( 88.70 8 ° , 91.30 8 ° , 88.86 8 ° , 91.14 8 ° , 92.10 9 ° , and 87.90 9 ° , respectively, symmetry code: (i) −x + 1, −y, −z) are all in the expected ranges. All the bond angles of N1–Co–N1i, O4–Co–O4i, and O5–Co–O5i are 180 ° , which indicates that the atoms in the equatorial plane form a perfect plane. There is one kind of intermolecular hydrogen bond in the crystal structure: O2 atom acts as hydrogen bond donor to O3 atom from the adjacent molecule, generating O2–H2–O3ii (symmetry code: (ii) −x + 2, −y, −z). The intermolecular hydrogen bond contributes to the formation of a one-dimensional chain in the crystal structure of the complex. Furthermore, the 1D chains are connected by van der Waals forces to give rise to the 3D framework. The title structure is structurally closely related to the corresponding copper complex. 13

Corresponding author: Jie Li, College of Chemistry and Chemical Engineering, Xinyang Normal University, Xinyang, Henan, 464000, P.R. China, E-mail:

  1. Conflict of interest: The authors declare no conflicts of interest regarding this article.

  2. Research funding: The work was supported by National Natural Science Foundation of China (22003055) and Nanhu Scholars Program for Young Scholars of the Xinyang Normal University.

  3. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

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Received: 2025-09-04
Accepted: 2025-12-13
Published Online: 2025-12-29
Published in Print: 2026-04-24

© 2025 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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  2. New Crystal Structures
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  7. Crystal structure of bis(acetato-κ1O)-bis(methanol-κ1O)-(1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol) cobalt(II), C34H50Cl2N6O10Co
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  12. The crystal structure of 4-[(1E)-2-nitroethenyl]-1,1′-biphenyl, C14H11NO2
  13. Crystal structure of (E)-3′,6′-bis(diethylamino)-2-((1-(thiazol-2-yl)ethylidene)amino)spiro[isoindoline-1,9′-xanthen]-3-one, C33H35N5O2S
  14. Crystal structure of diethyl 2-(4-bromophenyl)-1,3-dioxane-5,5-dicarboxylate, C16H19BrO6
  15. The crystal structure of bis(N,N′-bis(2-methoxyphenyl)-1,1-dimethylsilanediamine-(tetrahydrofurane-κ1O)-lithium(I)), C40H56Li2N4O6Si2
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  17. The crystal structure of (S)-1-(3,4-dimethoxybicyclo[4.2.0]octa-1(6), 2,4-trien-7-yl)-N-methylmethanamine hydrochloride, C12H18ClNO2
  18. The crystal structure of 3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)-N-methylpropan-1-aminium chloride monohydrate, C16H27ClN2O4
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  20. The crystal structure of 2-aminobutanamide hydrochloride, C4H11ClN2O
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  24. The crystal structure of dimethylammonium poly[(μ2-sulfonato-κ2O:O′)-(μ3-5′- carboxy-2,2′-bipyridine-5-carboxylato- κ3N,N:O′)-copper(II)], C14H15N3O8SCu
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https://doi.org/10.1515/ncrs-2025-0382
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of 4-bromo-7-(diethylamino)-2-oxo-2 H -chromene-3-carbaldehyde C14H14Br3NO3
  4. The crystal structure of 5-benzyl-4-((4-fluorobenzyl)oxy)-1,5-dimethyl-1,5-dihydro-2H-pyrrol-2-one, C20H20FNO2
  5. Crystal structure of bis(μ3-[bis(2-hydroxyethyl)amino]ethan-1-olato-κ6O:O,O′,N,O″:O″)-bis(μ2-2,2′-[(2-hydroxyethyl)azanediyl]di(ethan-1-olato)-κ5O:O,O′,N,O″)-hexakis(nitrato-κ2O,O′)tetrayttrium (III) methanol solvate, C26H62N10O32Y4
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  7. Crystal structure of bis(acetato-κ1O)-bis(methanol-κ1O)-(1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol) cobalt(II), C34H50Cl2N6O10Co
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  11. The crystal structure of methyl 4-(3,5-ditrifluoromethylphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C20H17F6NO3
  12. The crystal structure of 4-[(1E)-2-nitroethenyl]-1,1′-biphenyl, C14H11NO2
  13. Crystal structure of (E)-3′,6′-bis(diethylamino)-2-((1-(thiazol-2-yl)ethylidene)amino)spiro[isoindoline-1,9′-xanthen]-3-one, C33H35N5O2S
  14. Crystal structure of diethyl 2-(4-bromophenyl)-1,3-dioxane-5,5-dicarboxylate, C16H19BrO6
  15. The crystal structure of bis(N,N′-bis(2-methoxyphenyl)-1,1-dimethylsilanediamine-(tetrahydrofurane-κ1O)-lithium(I)), C40H56Li2N4O6Si2
  16. Crystal structure of tetracarbonyl-bis(m2-4-fluorophenyltellate-k2S:S)(ethane-1,2-diyl-bis(diephenylphosphane-k2P,P)diiron(II) (Fe-Fe) C42H32F2Fe2O4P2Te2
  17. The crystal structure of (S)-1-(3,4-dimethoxybicyclo[4.2.0]octa-1(6), 2,4-trien-7-yl)-N-methylmethanamine hydrochloride, C12H18ClNO2
  18. The crystal structure of 3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)-N-methylpropan-1-aminium chloride monohydrate, C16H27ClN2O4
  19. The crystal structure of 3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile, C11H11NO2
  20. The crystal structure of 2-aminobutanamide hydrochloride, C4H11ClN2O
  21. The crystal structure of 4-bromo-2,6-dimethoxybenzaldehyde, C9H9BrO3
  22. The crystal structure of Limaprost, C22H36O5
  23. The crystal structure of (2-butyl-benzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanone, C19H16I2O3
  24. The crystal structure of dimethylammonium poly[(μ2-sulfonato-κ2O:O′)-(μ3-5′- carboxy-2,2′-bipyridine-5-carboxylato- κ3N,N:O′)-copper(II)], C14H15N3O8SCu
  25. The crystal structure of potassium 1-(2,2″,4,4″,6,6″-hexamethyl-[1,1′:3′,1″-terphenyl]-2′-yl)-2,2-diisopropyldiphosphane-1-carbodithioate n-hexane solvate, C124H156K4P8S8, 2(C6H14)
  26. The crystal structure of chlorido-(2,7,12-trimethyl-3,7,11,17-tetra-azabicyclo(11.3.1)heptadeca1 (17),2,11,13,15-pentaene-κ4N,N′,N′,N′′′)copper(II) perchlorate hydrate, C16H26Cl2CuN4O5
  27. The crystal structure of chlorido-(2,4-dichloro-6-formylphenolato-κ2O,O′)-(2,2′-bipyridine-κ2N,N′)-copper(II), C17H11Cl3CuN2O2
  28. The crystal structure of poly[diaqua-bis(μ2-3,5-dichloroisonicotinato-κ2O:N)cobalt] tetrahydrate
  29. Crystal structure of (E)-(4-(1-phenylhept-1-en-2-yl)-1H-pyrrole-3-carbonyl) ferrocene, C28H29FeNO
  30. Crystal structure of tert-butyl 5-allyl-4-hydroxyisoindoline-2-carboxylate, C16H21NO3
  31. The crystal structure of S,S′-bis(2-(2-benzoselenazolyl)phenyl)disulfide, C26H16N2S2Se2
  32. Crystal structure of 1,1,6a,7,12,12a-hexamethyl-6,6a,7,8,9,12,12a,12b-octahydro-1H-cyclopropa[7,8] naphtho[2,3-b]naphtho[2,1-d]furan-2,4,5(1aH)-trione, C27H30O4
  33. The crystal structure of catena-poly[bis(1-benzyl-1,2,3-triazole-4,5-dicarboxylato-κ4N,O,O′:O′′)-bis(μ2-1, 2-di(4-pyridyl)propane-κ2N : N′)zinc(II)], C24H21N5O4Zn
  34. Crystal structure of N-(2-(1-phenylvinyl)phenyl)–N-tosylacrylamide, C24H21NO3S
  35. The crystal structure of ethylenediammonium bis(4-isopropyltropolonate)
  36. Crystal structure of 1-bromo-5-(2,2-difluoropropyl)-5-methylbenzo[4,5]imidazo [2,1-a]isoquinolin-6(5H)-one, C19H15BrF2N2O
  37. Crystal structure of (tert-butoxycarbonylmethyl)triphenylphosphonium chloride, C24H26ClO2P
  38. Hydrothermal synthesis and crystal structure of poly{tris(μ2-cis -1,4–cyclohexanedicarboxylato)-κ2O: O′] -bis[μ3-1,3,5-tris[(1H-imidazol-1-yl)methyl]benzene-κ3N, N′,N″]trizinc(II)} trihydrate, C60H72N12O15Zn3
  39. The crystal structure of aminoguanidinium 3-nitro-1,2,4-triazol-5-one
  40. Crystal structure of 1,1′-(phenazine-5,10-diyl)bis(butan-1-one), C20H22N2O2
  41. Crystal structure of trans-diaqua-bis(5-bromopyridine-2-carboxylato k2N,O)iron(III) nitrate monohydrate, C12H12Br2FeN3O10
  42. Crystal structure of [1-(diaminomethylene)thiouron-1-ium] maleate
  43. Crystal structure of bis(diethylammonium) tridecathiotrimolybdate, (Et2NH2)2[Mo3S13]
  44. The crystal structure of methyl 4-(4-(methanesulfonyl)phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C21H25NO5S
  45. Crystal structure of catena-poly[µ2-(9,10-di(4-pyridyl)anthracene)-bis(nitrato-κ1O)-bis(N,N-dimethylformamide-κ1O)cadmium(II)], C30H30CdN6O8
  46. Crystal structure of [N,N′-bis(4-bromosalicylidene)-2,2-dimethylpropane-1,3-diaminato]nickel(II) ethanol monosolvate
  47. The crystal structure of bis(N,N,N′,N′-tetramethyl-1,8-naphthalenediamine)tetrabromidomanganate(II), C28H38Br4MnN4
  48. The crystal structure of ((1E,3Z,6R,7R)-6-(2-(furan-3-yl)ethyl)-6,7-dimethyl-10-methylenecyclodeca-1,3-dien-1-yl)(4-(4-methylbenzyl)piperazin-1-yl)methanone, C32H42N2O2
  49. Crystal structure of tert-butyl (S)-(1-(4-(tert-butoxy)phenyl)-4-diazo-3-oxobutan-2-yl)carbamate, C19H27N3O4
  50. The crystal structure of 2-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-4-bromophenol ethanol solvate, C23H18Br3N2O2
  51. Crystal structure of (3R)-N-((2S,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl) tetrahydro-2H-pyran-4-yl)-3-hydroxydecanamide, C18H38N2O9
  52. Crystal structure of 4-((triphenylphosphonio)methyl)pyridin-1-ium octachlorodiantimonate, C24H22Cl8NPSb2
  53. Crystal structure of bis(2,3,5-triphenyl-2,3-dihydro-1H-tetrazol-1-ium) tetrabromidocadmate(II), C38H30Br4CdN8
  54. Crystal structure of 6–O,8–O-ditigloyl-6β,8α,11-trihydroxygermacra-1(10)E,4E-diene, C25H38O5
  55. Crystal structure of 4-ethyl-3-oxo-3,4-dihydro-6-carbonitrile, C11H9N3O
  56. Crystal structure of 1α,5α-dihydroxy-1-deoxo-13-deoxyenmein, C20H28O6
  57. Synthesis and crystal structure of (4a)-10-hydroxy-heptamethyl–N′-(4-fluorobenzylidene) octadecahydropicene-4a-carbohydrazide monohydrate, C37H53FN2O3
  58. Crystal structure of N-(3-chlorophenyl)-3-methyl-4-nitrobenzamide, C14H11ClN2O3
  59. Crystal structure of trichlorido-2-(4-pyridinium)bis(4-pyridyl)amine zinc(II), [Zn(C15H13N4)Cl3]
  60. Ethyl (E)- (4R,4aS,6aR,9S,11aR,11bS)-8-(propargyloxyimino)-4,9,11b-trimethyl-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate, C25H37NO3
  61. The crystal structure of GaMn3B6O13(OH)
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