The title compound, C(18)H(13)ClO(3), has an intra-molecular O-H⋯O=C hydrogen bond between the carbonyl group and the hydr-oxy substituent on the naphthalene ring system. The angle between the C=O bond plane and the naphthalene ring system is relatively small [20.96 (8)°]. The angle between the benzene ring and the carbonyl group is rather large [35.65 (9)°] compared to that in an analogous com...

In the title compound, C(14)H(12)ClNO(3)S, the conformation of the N-H bond in the C-SO(2)-NH-C(O) segment is anti to the C=O bond. The mol-ecule is twisted at the S atom with a torsion angle of 69.0 (2)°. The dihedral angle between the sulfonyl benzene ring and the -SO(2)-NH-C-O segment is 77.2 (1)° and that between the sulfonyl and the benzoyl benzene rings is 89.5 (1)°. In the structure, mol...

In the structure of the title compound, C(13)H(9)Cl(2)NO(3)S, the conformation of the N-H bond in the C-SO(2)-NH-C(O) segment is anti to the C=O bond. The mol-ecule is twisted at the S atom with a torsion angle of 65.7 (2)°. The dihedral angle between the sulfonyl benzene ring and the -SO(2)-NH-C-O segment is 88.5 (1)°, and that between the sulfonyl and the benzoyl benzene rings is 58.0 (1)°. I...

In the title compound, [Fe(C(5)H(5))(C(17)H(16)NO(4))], the O=C-C=C-N mean plane is twisted with respect to the mean planes of the benzene and substituted cyclo-penta-dienyl rings by 44.2 (2) and 13.8 (3)°, respectively. Furthermore, the O=C-C=C-N mean plane and the O=C-O(ester) plane make a dihedral angle of 55.5 (6)°. Consistent with this large dihedral angle, the linking C-C bond [1.507 (6) ...

In the title compound, C(12)H(9)ClN(2)O(4)S, the N-H bond in the -SO(2)-NH- segment is syn to both the ortho-nitro group in the sulfonyl-benzene ring and the ortho-Cl atom in the aniline ring. The mol-ecule is twisted at the S-N bond with a torsion angle of 75.0 (2)°. The dihedral angle between the sulfonyl-benzene and aniline rings is 54.97 (11)°. The amide H atom shows bifurcated hydrogen bon...

In the crystal structure of the title compound, C(15)H(17)NO(2)S, the conformations of the N-C bond in the C-SO(2)-NH-C segment are trans and gauche, respectively, with respect to the S=O bonds. The mol-ecule is bent at the S atom with a C-SO(2)-NH-C torsion angle of -61.8 (2)°. Furthermore, the conformation of the N-H bond and the 3-methyl group in the aniline benzene ring are nearly anti to e...

In the title compound, C(18)H(19)BrN(2)O, the seven-membered azepine ring adopts a twist-boat conformation: the bond angles about the azepine N atom are indicative of sp(2) hybridization. The dihedral angle between the plane of the carbon-carbon double bond of the enone unit and the mean plane of the indole ring is 27.8 (1)°. In the crystal, an N-H⋯O hydrogen bond links the mol-ecules into chai...

We have determined the hydrogen-bond geometry in liquid water from 0 to 80 degrees C by combining measurements of the proton magnetic shielding tensor with ab initio density functional calculations. The resulting moments of the distributions of hydrogen-bond length and angle are direct measures of thermal disorder in the hydrogen-bond network. These moments, and the distribution functions that ...

In the title compound, C(23)H(22)ClN(3)O, the benzene ring of the 4-chorobenzyl group makes a dihedral angle of 78.56 (6)° with the best plane of the indole ring. The double bond connecting the aza-bicyclic and indole groups adopts a Z geometry. The geometry adopted by the C=N bond with respect to the N-OH bond is trans. The absolute configuration of the compound was determined from refinement ...