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ABSTRACT: For the title compound, C(13)H(14)ClNO(3)S, geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP methods. The dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 87.47 (5)°. The cyclo-hexene ring and its substituents are disordered over two conformations, with occupancies of 0.786 (3) and 0.214 (3). In the crystal, mol-ecules are linked into chains in the c-axis direction by inter-molecular N-H⋯O(C=O) hydrogen bonds. C-H⋯O inter-actions are also observed.
Acta Crystallographica Section E Structure Reports Online 09/2011; 67(Pt 9):o2272-3. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(14)H(16)ClNO, the dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 61.7 (2)°. Part of the cyclo-hexene ring and one of the attached methyl groups are disordered over two orientations with occupancies of 0.602 (7) and 0.398 (7). In addition, the crystal studied was a racemic twin [Flack parameter = 0.58 (4)]. In the crystal, the mol-ecules are linked into chains in the b-axis direction by inter-molecular N-H⋯O hydrogen bonds. C-H⋯O and C-H⋯Cl inter-actions are also observed.
Acta Crystallographica Section E Structure Reports Online 05/2011; 67(Pt 5):o1283-4. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(15)H(16)F(3)NO(2), the dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 60.00 (8)°. The non-conjugated part of the cyclohexene ring and the trifluoro-methyl group are both disordered over two sets of sites with occupancies of 0.835 (2) and 0.165 (2). In the crystal, mol-ecules are linked into chains along [010] by inter-molecular N-H⋯O hydrogen bonds. Weak inter-molecular C-H⋯O inter-actions also occur.
Acta Crystallographica Section E Structure Reports Online 01/2011; 67(Pt 3):o603-4. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(18)H(22)ClNO(3), the dihedral angle between the benzene ring and the conjugated part of the enaminone ring is 55.19 (9)°. The ester substituent makes a dihedral angle of 81.0 (2)° with this latter moiety. The crystal structure features N-H⋯O and weak C-H⋯O inter-molecular inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 67(Pt 1):o224. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(19)H(22)F(3)NO(4), the dihedral angle between the benzene ring and the conjugated part of the enaminone ring is 42.5 (1)°. The ester substituent makes a dihedral angle of 81.3 (2)° with this latter moiety. The crystal structure is held together by strong N-H⋯O and weak C-H⋯O inter-molecular inter-actions. The enaminone ring is disordered over two orientations with relative occupancies of 0.794 (4) and 0.206 (4).
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 12):o3229. · 0.35 Impact Factor
