Key indicatorsSingle-crystal X-ray study T = 296 K Mean (C-C) = 0.003 Å R factor = 0.040 wR factor = 0.079 Data-to-parameter ratio = 14.0For details of how these key indicators were automatically derived from the article, see
In the title compound, C17H17NO3S, the cyclohexene ring is essentially planar, with a maximum deviation of 0.006 (1) Å. The cyclohexene ring adopts a half-chair conformation. The dihedral angle between the thiophene and benzene rings is 29.7 (1)°. The molecular structure exhibits intramolecular O—H⋯O, O—H⋯N and C—H⋯S hydrogen bonds, which generate one S(5) and two S(6) motifs. There is also a C—H⋯π interaction between the cyclohexene ring system and the π-system of the benzene ring.
Key indicatorsSingle-crystal X-ray study T = 100 K Mean '(C±C) = 0.003 A Ê R factor = 0.027 wR factor = 0.069 Data-to-parameter ratio = 18.5For details of how these key indicators were automatically derived from the article, see
The title compound, C14H9ClN2OS, crystallizes with two unique molecules, A and B, in the asymmetric unit. The five-membered rings of the benzothiazole groups in both molecules adopt an envelope conformation [puckering parameters: q
2 = 0.242 (1) Å and ϕ2 = 217.5 (4)° for A, and q
2 = 0.234 (1) Å and ϕ2 = 37.7 (4)° for B]. The five-membered rings of the indolinone groups in both molecules are also not planar, with a twisted conformation [puckering parameters are q
2 = 0.112 (2) Å and ϕ2 = 126.3 (8)° for A, and q
2 = 0.108 (2) Å and ϕ2 = 306.4 (9)° for B]. In the crystal structure, there are intermolecular N—H⋯O, N—H⋯S and C—H⋯O hydrogen-bonding interactions, forming the layers propagating normal to c.
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