Crystal structure of (1Z,2E)-cinnamaldehyde oxime.

The title compound, C9H9NO, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The conformation of the two mol-ecules differs slightly with the phenyl ring in mol-ecule A, forming a dihedral angle of 15.38 (12)° with the oxime group (O-N=C), compared to the corresponding angle of 26.

Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO-LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations.

FT-IR and FT-Raman spectra of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate were recorded and analyzed. The conformational behavior of the molecule was also investigated. The vibrational wavenumbers were calculated using DFT quantum chemical calculations.

Crystal structure of 3-(2,5-di-meth-oxy-phen-yl)propionic acid.

In the crystal of the title compound, C11H14O4, the aromatic ring is almost coplanar with the 2-position meth-oxy group with which it subtends a dihedral of 0.54 (2)°, while the 5-position meth-oxy group makes a corresponding dihedral angle of just 5.30 (2)°.

Crystal structure of cholest-5-en-3β-yl 3-(2,4-dimeth-oxy-3-methyl-phen-yl)prop-2-enoate.

In the title compound, C39H58O4, the steroid rings A and C adopt a chair conformation, while ring B adopts a half-chair conformation, and ring D has an envelope conformation, with the methyl-substituted C atom as the flap. In the crystal, mol-ecules pack within layers parallel to (100), with their long axis parallel to the [101] direction. Adjacent layers are linked via C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional framework.

Crystal structure of 2-pentyl-oxybenzamide.

In the title mol-ecule, C12H17NO2, the amide NH2 group is oriented toward the pent-yloxy substituent and an intra-molecular N-H⋯O hydrogen bond is formed with the pent-yloxy O atom. The benzene ring forms dihedral angles of 2.93 (2) and 5.

Fluoren-9-one oxime.

In the title mol-ecule, C13H9NO, the fluorene system and the oxime group non-H atoms are essentially coplanar, with a maximum deviation from the fluorene mean plane of 0.079 (2) Å for the oxime O atom. A short intra-molecular C-H⋯O generates an S(6) ring.

2,5-Di-meth-oxy-benzo-nitrile.

In the title mol-ecule, C9H9NO2, the non-H atoms are essentially coplanar with a maximum deviation of 0.027 (2) Å for the C atom of one of the methyl groups. In the crystal, the mol-ecules are arranged into centrosymmetric pairs via pairs of C-H⋯O and C-H⋯N inter-actions whereas π-π stacking inter-actions between the benzene rings [centroid-centroid distance 3.

(E)-Methyl 3-(10-bromo-anthracen-9-yl)acrylate.

In the title mol-ecule, C18H13BrO2, the anthracene unit forms an angle of 46.91 (2)° with the mean plane of the methyl acrylate moiety. In the crystal, the mol-ecules arrange themselves into strands parallel to [010] and, due to the crystal symmetry, there are eight strands crossing the unit cell.

Ethyl (E)-3-(anthracen-9-yl)prop-2-enoate.

In the asymmetric unit of the title compound, C19H16O2, there are two symmetry-independent mol-ecules (A and B) that differ in the conformation of the ester eth-oxy group. In the crystal, the mol-ecules form inversion dimers via pairs of C-H⋯O inter-actions. Within the dimers, the anthracenyl units have inter-planar distances of 0.

2-(Prop-2-enyloxy)benzamide.

In the title mol-ecule, C(10)H(11)NO(2), the benzene ring forms dihedral angles of 33.15 (2) and 6.20 (2)° with the mean planes of the amide and propen-oxy groups, respectively.

2-propoxybenzamide.

In the title mol-ecule, C(10)H(13)NO(2), the amide -NH(2) group is oriented toward the prop-oxy substituent and an intra-molecular N-H⋯O hydrogen bond is formed between the N-H group and the prop-oxy O atom. The benzene ring forms dihedral angles of 12.41 (2) and 3.

Cholest-5-en-3β-yl 3-(4-eth-oxy-phen-yl)prop-2-enoate.

In the asymmetric unit of the title compound, C(38)H(56)O(3), there are two symmetry-independent mol-ecules that differ in the rotation angle along the C-O bond between the 3-(4-eth-oxy-phen-yl)prop-2-enoate and cholest-5-en-3β-yl groups by 169.3 (3)°. In both mol-ecules, steroid ring B adopts a half-chair conformation, rings A and C adopt a chair conformation and ring D exists in an envelope form.