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4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile.

ABSTRACT: In the title compound, C(12)H(6)F(2)N(2)O(2), the 2,2-difluoro-1,3-benzodioxole ring system is approximately planar [maximum deviation = 0.012?(2)?Å] and its mean plane is twisted with respect to the pyrrole ring, making a dihedral angle of 2.51?(9)°. In the crystal, N-H?N hydrogen bonds link the mol-ecules into chains running along the a axis. ?-? stacking is also observed between parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.7527?(13)?Å.

SUBMITTER: Meng FW

PROVIDER: S-EPMC3254555 | biostudies-other | 2012 Jan

REPOSITORIES: biostudies-other

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4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile.

Meng Fan-Wei FW Hou Guang-Feng GF Yu Ying-Hui YH Gao Jin-Sheng JS

Acta crystallographica. Section E, Structure reports online 20111223 Pt 1

In the title compound, C(12)H(6)F(2)N(2)O(2), the 2,2-difluoro-1,3-benzodioxole ring system is approximately planar [maximum deviation = 0.012 (2) Å] and its mean plane is twisted with respect to the pyrrole ring, making a dihedral angle of 2.51 (9)°. In the crystal, N-H⋯N hydrogen bonds link the mol-ecules into chains running along the a axis. π-π stacking is also observed between parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.7527 (13) Å. ...[more]

PMID: 22259504

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