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Ethyl 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1H-pyrrole-3-carboxyl-ate: crystal structure and Hirshfeld surface analysis.

ABSTRACT: In the title mol-ecule, C₁₂H₁₃FN₂O₃, the central pyrrole ring makes a dihedral angle of 9.2?(3)° with the eth-oxy carbonyl moiety whereas the fluoro-phenyl ring is rotated by 67.6?(2)° from the pyrrole ring. Supra-molecular aggregation is due to off-centric ?-? stacking inter-actions involving screw-related pairs of mol-ecules, which are further connected by N-H?O and C-H?O inter-actions, forming a sinusoidal pattern along the [001] direction on the bc plane. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint plots confirm the contributions of these inter-actions.

SUBMITTER: Patel UH

PROVIDER: S-EPMC5588575 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Ethyl 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1H-pyrrole-3-carboxyl-ate: crystal structure and Hirshfeld surface analysis.

Patel U H UH Jotaniya Chintan C Shah D A DA Socha Bhavesh B

Acta crystallographica. Section E, Crystallographic communications 20170811 Pt 9

In the title mol-ecule, C12H13FN2O3, the central pyrrole ring makes a dihedral angle of 9.2 (3)° with the eth-oxy carbonyl moiety whereas the fluoro-phenyl ring is rotated by 67.6 (2)° from the pyrrole ring. Supra-molecular aggregation is due to off-centric π-π stacking inter-actions involving screw-related pairs of mol-ecules, which are further connected by N-H⋯O and C-H⋯O inter-actions, forming a sinusoidal pattern along the [001] direction on the <i ...[more]

PMID: 28932469

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