Structure of ethyl 4-acetyl-5-methyl-3-trifluoromethylpyrrole-2-carboxylate

The title pyrrole derivative, C12H17NO4, consists of a pyrrole ring with two diagonally attached methoxycarbonyl groups and two diagonally attached ethyl groups. The two carbonyl groups are approximately in the same plane as the pyrrole ring, making dihedral angles of 3.50 (19) and 6.70 (19)°. In the crystal, adjacent molecules are assembled into dimers in a head-to-head mode by pairs of intermolecular N—H⋯O hydrogen bonds.

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“…2. All bond distances are in the normal range for this type of compound, as reported by Yamamoto et al (1986).…”

Section: Data Collectionsupporting

confidence: 73%

“…For related structures, see: Takaya et al (2001). For background to complexes of pyrrole derivatives, see: Fan et al (2008); Ou et al (2009); Paixã o et al (2003); Yamamoto et al (1986).…”

Section: Related Literaturementioning

confidence: 99%

Dimethyl 3,5-diethyl-1H-pyrrole-2,4-dicarboxylate

Wang

Zhu

et al. 2011

Acta Cryst E

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“…Adjacent molecules are assembled in a head to head mode by hydrogen bonding between the donor atom N 1 and acceptor atom O 1 (symmetry code: -x, 1 -y, -z) ( Table 1, Fig. 2). The bond distances are in the normal range of the similar species reported by Yamamoto et al (1986).…”

Section: D-hámentioning

confidence: 67%

2-Ethyl 4-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

Zhu

et al. 2012

Acta Cryst E

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The title pyrrole derivative compound, C12H17NO4, was synthesized from methyl 3-oxopentanoate by a Knorr-type reaction and contains a pyrrole ring to which two diagonal alkoxycarbonyl groups and two diagonal alkyl substituents are attached. The methylcarbonyl and ethylcarbonyl substituents are approximately co-planar with the pyrrole ring, making dihedral angles of 5.64 (2) and 3.44 (1)°, respectively. In the crystal, adjacent molecules are assembled by pairs of N—H⋯O hydrogen bonds into dimers in a head-to-head mode.

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Intermolecular Interactions of Fluorine Atoms in the Crystal of 1,3-Dimethyl-5-fluorouracil and Its Mixed Crystal with 1,3-Dimethyluracil

Taga¹,

Yamamoto²,

Machida³

1989

Bulletin of the Chemical Society of Japan

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A crystal of 1,3-dimethyl-5-fluorouracil can be used to solve large amounts of 1,3-dimethyluracil as a solid–solution crystal. The crystal structure has been determined by an X-ray method. The planar molecules are arranged in a parallel sheet, and the molecules within the same sheet interact with each other through short CH···O and CH···F contacts. The short intermolecular C···F distance is 2.999(6) Å. The stability of a mixed crystal could be explained in terms of intermolecular interactions around the fluorine atom.

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Structure of ethyl 4-acetyl-5-methyl-3-trifluoromethylpyrrole-2-carboxylate

Cited by 3 publications

References 4 publications

Dimethyl 3,5-diethyl-1H-pyrrole-2,4-dicarboxylate

Dimethyl 3,5-diethyl-1H-pyrrole-2,4-dicarboxylate

2-Ethyl 4-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

Intermolecular Interactions of Fluorine Atoms in the Crystal of 1,3-Dimethyl-5-fluorouracil and Its Mixed Crystal with 1,3-Dimethyluracil

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