Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 5 (May 2013)


organic compounds



Acta Cryst. (2013). C69, 522-525    [ doi:10.1107/S0108270113007889 ]

Isomeric 3- and 4-chloro-N-[1-(1H-pyrrol-2-yl)ethyl­idene]aniline

B.-Y. Su, J.-X. Wang, X. Liu and Q.-D. Li

Abstract: The title isomers, namely 3-chloro-N-[1-(1H-pyrrol-2-yl)ethyl­idene]aniline, (I), and 4-chloro-N-[1-(1H-pyrrol-2-yl)ethyl­idene]aniline, (II), both C12H11ClN2, differ in the position of the chlorine substitution. Both compounds have the basic imino­pyrrole structure, which shows a planar backbone with similar features. The dihedral angle formed by the planes of the pyrrole and benzene rings is 75.65 (7)° for (I) and 86.56 (8)° for (II). The H atom bound to the pyrrole N atom is positionally disordered and partial protonation occurs at the imino N atom in (I), while this phenomenon is absent from the structure of (II). Packing inter­actions for both compounds include inter­molecular N-H...N hydrogen bonds and C-H...[pi] inter­actions, forming centrosymmetric dimers for both (I) and (II).

Formula: Two isomers of C12H11ClN2


hkldisplay filedownload file

Structure factor file (CIF format) (110.0 kbytes)
[ doi:10.1107/S0108270113007889/mx3093Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (111.8 kbytes)
[ doi:10.1107/S0108270113007889/mx3093IIsup3.hkl ]
Contains datablock II


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