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1-(5-Bromo-4-phenyl-1,3-thia-zol-2-yl)pyrrolidin-2-one.

ABSTRACT: The asymmetric unit of the title compound, C(13)H(11)BrN(2)OS, consists of two crystallographically independent mol-ecules (A and B). In each mol-ecule, the pyrrolidine ring adopts an envelope conformation with a methyl-ene C atom as the flap atom. In mol-ecule A, the central thia-zole ring makes a dihedral angle of 36.69?(11)° with the adjacent phenyl ring, whereas the corresponding angle is 36.85?(12)° in mol-ecule B. The pyrrolidine ring is slightly twisted from the thia-zole ring, with C-N-C-N torsion angles of 4.8?(3) and 3.0?(4)° in mol-ecules A and B, respectively. In the crystal, C-H?? and ?-? [centroid-to-centroid distance = 3.7539?(14)?Å] inter-actions are observed. The crystal studied was a pseudo-merohedral twin with twin law (-100 0-10 101) and a refined component ratio of 0.7188?(5):0.2812?(5).

SUBMITTER: Ghabbour HA

PROVIDER: S-EPMC3379326 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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1-(5-Bromo-4-phenyl-1,3-thia-zol-2-yl)pyrrolidin-2-one.

Ghabbour Hazem A HA Kadi Adnan A AA El-Subbagh Hussein I HI Chia Tze Shyang TS Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20120516 Pt 6

The asymmetric unit of the title compound, C(13)H(11)BrN(2)OS, consists of two crystallographically independent mol-ecules (A and B). In each mol-ecule, the pyrrolidine ring adopts an envelope conformation with a methyl-ene C atom as the flap atom. In mol-ecule A, the central thia-zole ring makes a dihedral angle of 36.69 (11)° with the adjacent phenyl ring, whereas the corresponding angle is 36.85 (12)° in mol-ecule B. The pyrrolidine ring is slightly twisted from the thia-zole ring, with C-N-C ...[more]

PMID: 22719524

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