Startseite The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester
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The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester

  • Jun-Xia Li EMAIL logo , Lin-Yuan Xiong , Xiao-Jie Xu , Chang Liu und Zheng-Guo Wang EMAIL logo
Veröffentlicht/Copyright: 5. Oktober 2022
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Zeitschrift für Kristallographie - Crystalline Materials
Aus der Zeitschrift Zeitschrift für Kristallographie - Crystalline Materials Band 237 Heft 10-12

Abstract

Triclopyr ethyl ester (1) has been co-synthesized through one-pot solvothermal reaction and the crystal structure has been determined by single crystal X-ray structure analysis. The compound C18H16Cl6N2O6 crystallizes in the monoclinic crystal system, P21/c space group with unit-cell parameters: a = 4.9615(2) Å, b = 30.9297(14) Å, c = 15.9155(10) Å, β = 91.466(4)° and Z = 4. Each unit cell is composed of two discrete, similar but reversely arranged triclopyr ethyl ester organic molecules. In the 3D packing plot, 1 is further assembled into a network structure via rich Cl⋯Cl halogen bond interactions. In addition, the crystal structure, the flexible conformation of phenoxy methylene group of 1 has been carefully compared and discussed with those of triclopyr acid.

Keywords: co-synthesis; flexible conformation; halogen bond; triclopyr ethyl ester
Corresponding authors: Jun-Xia Li, Henan Key Laboratory of Function-Oriented Porous Materials, College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan Province, 471934, P. R. China, E-mail: ; and Zheng-Guo Wang, Faculty Development Center, Hezhou University, Hezhou, Guangxi, 542899, P. R. China, E-mail:

Funding source: Key Scientific Research Projects in Colleges and Universities of Henan Province http://dx.doi.org/10.13039/501100013066

Award Identifier / Grant number: 21A150036

Funding source: Science and Technology Innovation Team in Colleges and Universities of Henan Province http://dx.doi.org/10.13039/501100010950

Award Identifier / Grant number: 21IRTSTHN004

  1. Author contributions: Jun-Xia Li: Conceptualization, Methodology, Software, Data curation, Writing – original draft, Writing – review & editing. Lin-Yuan Xiong: Writing draft. Xiao-Jie Xu: Formal analysis, Software, Data curation. Chang Liu: Software, editing. Zheng-Guo Wang: Validation, Supervision, Review and editing.

  2. Research funding: This work was supported by the key scientific research projects in colleges and universities of Henan Province (No. 21A150036), and the support plan for science and technology innovation team in colleges and universities of Henan Province (No. 21IRTSTHN004).

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

  4. Availability of data and material: CCDC 2094156 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.

  5. Code availability: Not applicable.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/zkri-2022-0047).

Received: 2022-07-21
Accepted: 2022-09-13
Published Online: 2022-10-05
Published in Print: 2022-11-25

© 2022 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Micro Review
  4. A bibliographic survey of the supramolecular architectures sustained by delocalised C–I⋯π(arene) interactions in metal-organic crystals
  5. Organic and Metalorganic Crystal Structures (Original Paper)
  6. The cluster structure of crystalline phases according to TGA/DTA and XPS data in isodimorphic substitution series [Cu x Ni(1−x){N(CH2PO3)3}]Na4·nH2O (x = 0 … 1)
  7. The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester
  8. Inorganic Crystal Structures (Original Paper)
  9. Revisiting the structure of (±)-[Co(en)3]I3·H2O – X-ray crystallographic and second-Harmonic results
  10. Multiple strongly coupled antiferromagnetic spin S = 1/2 dimers in liroconite Cu2Al(As,P)O4(OH)4·4H2O
  11. Magnesium-rich intermetallic compounds RE3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE3Ag4Mg12 (AE = Ca, Sr)
  12. Letters
  13. The relationship between ionic conductivity and structural characteristics of melt-grown KR3F10 (R = Tb, Dy, Ho, Y) single crystals
  14. New and refined bond valence parameters for Te4+–F−, Te4+–S2− and Te4+–Se2− ion pairs
https://doi.org/10.1515/zkri-2022-0047
Schlagwörter für diesen Artikel
co-synthesis; flexible conformation; halogen bond; triclopyr ethyl ester

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Micro Review
  4. A bibliographic survey of the supramolecular architectures sustained by delocalised C–I⋯π(arene) interactions in metal-organic crystals
  5. Organic and Metalorganic Crystal Structures (Original Paper)
  6. The cluster structure of crystalline phases according to TGA/DTA and XPS data in isodimorphic substitution series [Cu x Ni(1−x){N(CH2PO3)3}]Na4·nH2O (x = 0 … 1)
  7. The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester
  8. Inorganic Crystal Structures (Original Paper)
  9. Revisiting the structure of (±)-[Co(en)3]I3·H2O – X-ray crystallographic and second-Harmonic results
  10. Multiple strongly coupled antiferromagnetic spin S = 1/2 dimers in liroconite Cu2Al(As,P)O4(OH)4·4H2O
  11. Magnesium-rich intermetallic compounds RE3Ag4Mg12 (RE = Y, La–Nd, Sm–Dy, Yb) and AE3Ag4Mg12 (AE = Ca, Sr)
  12. Letters
  13. The relationship between ionic conductivity and structural characteristics of melt-grown KR3F10 (R = Tb, Dy, Ho, Y) single crystals
  14. New and refined bond valence parameters for Te4+–F−, Te4+–S2− and Te4+–Se2− ion pairs
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