crystal structures of n-[(4-phenylthiazol-2-yl)carbamothioyl]benzamide and n-{[4-(4-bromophenyl)thiazol-2-yl]carbamothioyl}benzamide from synchrotron x-ray diffraction
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ID: 247208
2016
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Abstract
The title compounds, C17H13N3OS2, (I), and C17H12BrN3OS2, (II), are potential active pharmaceutical ingredients. Compound (I) comprises two almost planar fragments. The first is the central (carbamothioyl)amide (r.m.s. deviation = 0.038 Å), and the second consists of the thiazole and two phenyl rings (r.m.s. deviation = 0.053 Å). The dihedral angle between these planes is 15.17 (5)°. Unlike (I), compound (II) comprises three almost planar fragments. The first is the central N-(thiazol-2-ylcarbamothioyl)amide (r.m.s. deviation = 0.084 Å), and the two others comprise the bromophenyl and phenyl substituents, respectively. The dihedral angles between the central and two terminal planar fragments are 21.58 (7) and 17.90 (9)°, respectively. Both (I) and (II) feature an intramolecular N—H...O hydrogen bond, which closes an S(6) ring. In the crystal of (I), molecules form hydrogen-bonded layers parallel to (100) mediated by N—H...S and C—H...O hydrogen bonds. In the crystal of (II), molecules form a three-dimensional framework mediated by N—H...Br and C—H...O hydrogen bonds, as well as secondary S...Br [3.3507 (11) Å] and S...S [3.4343 (14) Å] interactions.
| Reference Key |
gantimurova2016actacrystal
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| Authors | ;Ekaterina S. Gantimurova;Alexander S. Bunev;Kristina Yu. Talina;Gennady I. Ostapenko;Pavel V. Dorovatovskii;Nikolai N. Lobanov;Victor N. Khrustalev |
| Journal | Disability and rehabilitation |
| Year | 2016 |
| DOI |
10.1107/S2056989016013396
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| URL | |
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