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Conformational pseudo-polymorphs and hydrogen bonding of m-di-(pyrrole-2-carboxamide)-xylylene

✍ Scribed by Zhenming Yin; Zucheng Li

Publisher: Elsevier Science
Year: 2006
Tongue: English
Weight: 168 KB
Volume: 794
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2006.02.044

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✦ Synopsis

Two conformational pseudo-polymorphs of m-di-(pyrrole-2-carboxamide)-xylylene, anhydrous form-crystal I and 0.5 EtOAc solvate-crystal II, were obtained and characterized by X-ray crystallography. Two hydrogen bonding motifs of pyrrolic amide, having graph-set notation R 1 2 ð7Þ were observed. The energies of the three types of hydrogen bonding motifs that normally present in the crystal structures of pyrrolic amides were calculated by DFT.

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