Crystal and molecular structure of 3-p-bromophenyl-1-nitroso-2-pyrazoline

Sabesan, M. N. ; Venkatesan, K. (1971) Crystal and molecular structure of 3-p-bromophenyl-1-nitroso-2-pyrazoline Acta Crystallographica - Section B: Structural Crystallography & Crystal Chemistry, 27 (5). pp. 986-993. ISSN 0567-7408

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The bromoderivative of product C9H9N3O, obtained when diazomethane is reacted with benzonitrile oxide in ehter, has been examined by X-ray single-crystal techniques and shown to have the structure of 3-p-bromophenyl-1-nitroso-2-pyrazoline. The crystas are monoclinic with space group P21/c and a=5.636 ± 0.012, b=9.775 ± 0.021, c= 17.516 ± 0.031 Å, β=97.45 ± 0.2°. The final R index with all the non-hydrogen atoms anisotropically refined is 0.094 for 1075 visually estimated intensities. The molecule is slightly but significantly non-planar. The structure is stabilized mainly by van der Waala interactions; however, a short Br … O of length 3.298 Å, which is slightly less than the expected van der Waals separation, suggests that weak charge transfer interaction may be present. The C-Br…O angle is 176.1°.

Item Type:Article
Source:Copyright of this article belongs to International Union of Crystallography.
ID Code:66619
Deposited On:27 Oct 2011 03:59
Last Modified:27 Oct 2011 03:59

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