Crystal structure of 4-[(E)-(4-fluoro-benzyl-idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.
作者： P. S. Manjula , B. K. Sarojini , B. Narayana , K. Byrappa , S. Madan Kumar
DOI: 10.1107/S2056989015020125
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摘要: The title compound, C10H9FN4S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. dihedral angle between planes of trizole fluoro-benzene rings is 7.3 (3)° mol-ecule A 41.1 B. Mol-ecule features an intra-molecular C-H⋯S hydrogen bond, which closes S(6) ring. In crystal, A+B dimers linked by pairs N-H⋯S bonds occur, generating R 2 (2)(8) loops. Weak π-π stacking contacts [centroid-centroid separation = 3.739 (6) A] are also observed.
sci-hub.se 参考文章(5)
Padmanabha S Manjula, Balladka K Sarojini, Hemmige S Yathirajan, Mehmet Akkurt, Cem Cüneyt Ersanlı, Christopher Glidewell, None, The crystal structures of three 3-methyl-1H-1,2,4-triazole-5-thiones, including a second polymorph of 4-[(E)-(5-bromo-2-hydroxybenzylidene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione and a redetermination of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione Acta Crystallographica Section E: Crystallographic Communications. ,vol. 71, pp. 1003- 1009 ,(2015) , 10.1107/S205698901501422X
George M. Sheldrick, Crystal structure refinement with SHELXL Acta Crystallographica Section C-crystal Structure Communications. ,vol. 71, pp. 3- 8 ,(2015) , 10.1107/S2053229614024218
Clare F. Macrae, Ian J. Bruno, James A. Chisholm, Paul R. Edgington, Patrick McCabe, Elna Pidcock, Lucia Rodriguez-Monge, Robin Taylor, Jacco van de Streek, Peter A. Wood, Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures Journal of Applied Crystallography. ,vol. 41, pp. 466- 470 ,(2008) , 10.1107/S0021889807067908
Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea, Judith A. K. Howard, Horst Puschmann, OLEX2: a complete structure solution, refinement and analysis program Journal of Applied Crystallography. ,vol. 42, pp. 339- 341 ,(2009) , 10.1107/S0021889808042726
George M. Sheldrick, A short history of SHELX Acta Crystallographica Section A. ,vol. 64, pp. 112- 122 ,(2008) , 10.1107/S0108767307043930