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Ethyl 2-benzamido-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

ABSTRACT: The mol-ecule of the title compound, C(18)H(19)NO(3)S, adopts an approximately planar conformation: the thio-phene and phenyl rings form a dihedral angle of 8.13?(11)° while the ethyl ester group (r.m.s. deviation = 0.0217?Å) is inclined at 1.25?(14) and 8.61?(13)°, respectively, to the thio-phene and phenyl rings. An intra-molecular N-H?O hydrogen bond with an S(6) ring motif occurs as well as an intra-molecular S?O hypervalent inter-action [S?O = 2.7369?(18)?Å]. The cyclo-hexene ring adopts a half-chair conformation and is disordered over two positions with site occupation factors of 0.641?(6) and 0.359?(6). In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R(2) (2)(10) loops.

SUBMITTER: Mukhtar A

PROVIDER: S-EPMC2983258 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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Ethyl 2-benzamido-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Mukhtar Asma A Tahir M Nawaz MN Khan Misbahul Ain MA Khan Muhammad Naeem MN

Acta crystallographica. Section E, Structure reports online 20100930 Pt 10

The mol-ecule of the title compound, C(18)H(19)NO(3)S, adopts an approximately planar conformation: the thio-phene and phenyl rings form a dihedral angle of 8.13 (11)° while the ethyl ester group (r.m.s. deviation = 0.0217 Å) is inclined at 1.25 (14) and 8.61 (13)°, respectively, to the thio-phene and phenyl rings. An intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif occurs as well as an intra-molecular S⋯O hypervalent inter-action [S⋯O = 2.7369 (18) Å]. The cyclo-hexene ring adopts a ...[more]

PMID: 21587623

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