75 research outputs found
(E)-1-(2-Thienyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one1
The molecule of the title heteroaryl chalcone, C16H16O4S, which consists of substituted thiophene and benzene rings bridged by the prop-2-en-1-one group, is slightly twisted. The dihedral angle between the thiophene and 3,4,5-trimethoxyphenyl rings is 12.18 (4)°. The three methoxy groups have two different conformations; two methoxy groups are coplanar [C—O—C—C torsion angles = −1.38 (12) and 0.47 (12)°] whereas the third is (-)-synclinal with the benzene ring. In the crystal structure, adjacent molecules are linked in a face-to-side manner into chains along the c axis by weak C—H⋯O(enone) interactions. These chains are stacked along the b axis by weak C—H⋯O(methoxy) interactions
(E)-1-(Thiophen-2-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
There are two crystallograpically independent molecules in the asymmetric unit of the title heteroaryl chalcone derivative, C16H16O4S, with slightly different conformations. The thienyl ring of one molecule is disordered over two positions, with a refined site-occupancy ratio of 0.713 (5):0.287 (5). The molecules are twisted: the dihedral angle between the thienyl and benzene rings is 9.72 (19)° in the ordered molecule, and 3.8 (4) and 2.1 (8)° for the major and minor components, respectively, in the disordered molecule. In both molecules, all three substituted methoxy groups are coplanar with the benzene ring to which they are attached. In each molecule, a weak intramolecular C—H⋯O interaction generates an S(6) ring motif. In the crystal structure, adjacent molecules are linked into a three-dimensional network by weak C—H⋯O interactions
A second orthorhombic polymorph of (Z)-3-(9-anthryl)-1-(2-thienyl)prop-2-en-1-one1
The title heteroaryl chalcone, C21H14OS, is a second orthorhombic polymorph which crystallizes in the space group P212121. The structure was previously reported [Fun et al. (2009 ▶). Acta Cryst. E65, o2168-o2169] in the space group Pna21. The bond distances and angles are similar in both structures. In contrast, the overall crystal packing is different from that in the first orthorhombic Pna21 polymorph in which molecules were stacked into columns along the b axis and the thiophene units of two adjacent columns were stacked in a head to tail fashion. In the present polymorph, molecules are found to dimerize through a weak S⋯S interaction [3.6513 (7) Å] and these dimers are arranged into sheets parallel to the bc plane. There are no classical hydrogen bonds in the packing which features short C⋯O [3.2832 (2)–3.6251 (9) Å], C⋯S [3.4879 (17)–3.6251 (19) Å] and S⋯O [2.9948 (16) Å] contacts, together with C—H⋯π interactions. Similar contacts were found in the other polymorph
1,5-Bis(thiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)pentane-1,5-dione
In the title 1,5-diketone compound, C22H22O5S2, the benzene ring makes dihedral angles of 41.51 (6) and 25.83 (6)° with the two thiophene rings, while the dihedral angle between the thiophene rings is 26.67 (7)°. An intramolecular C—H⋯O interaction generates an S(9) ring motif. In the crystal, molecules are linked into a three-dimensional network by weak C—H⋯O and C—H⋯π interactions, and a π–π interaction with a centroid–centroid distance of 3.6527 (8) Å
(Z)-3-(9-Anthryl)-1-(4-methoxyphenyl)prop-2-en-1-one1
The title chalcone derivative, C24H18O2, which consists of the substituted 4-methoxyphenyl and anthracene rings bridged by the prop-2-en-1-one unit, exists in a cis configuration. The molecule is twisted, the interplanar angle between the benzene and anthracene rings being 69.50 (10)°. The methoxy group is coplanar with the attached benzene ring [C—O—C—C angle = 2.9 (3)°]. In the crystal structure, molecules are linked into chains along the a axis by a weak C—H⋯O(enone) interaction. The chains are stacked along the c axis. A C—H⋯π interaction involving the benzene ring is observed
(Z)-3-(9-Anthryl)-1-(2-thienyl)prop-2-en-1-one1
There are two crystallographically independent molecules in the asymmetric unit of the title heteroaryl chalcone, C21H14OS: the dihedral angle between the thiophene and anthracene rings is 75.07 (17)° in one molecule and 76.32 (17)° in the other. The crystal structure is consolidated by short C⋯O [3.348 (5)–3.394 (5) Å], C⋯S [3.607 (5)–3.666 (5) Å] and S⋯O [2.926 (3) Å] contacts, as well as by C—H⋯π and π–π interactions [Cg⋯Cg = 3.745 (3) Å]
(E)-1-(2-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
In the asymmetric unit of the title chalcone derivative, C18H19NO4, there are three crystallographically independent molecules (molecules A, B and C). In molecule A, the dihedral angle between two benzene rings is 12.22 (10)° and the plane of the central prop-2-en-1-one unit makes dihedral angles of 11.02 (13) and 2.64 (12)° with the two adjacent benzene rings. The corresponding angles in molecule B are 12.35 (10), 18.78 (12) and 7.29 (12)°, respectively, and those in molecule C are 15.40 (10), 15.62 (3) and 3.19 (13)°. In each molecule, an intramolecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, the molecules B are linked by intermolecular N—H⋯O hydrogen bonds into a zigzag chain along the c axis, while the molecules A and C are linked together via an N—H⋯O hydrogen bond into a dimer. Adjacent dimers are further connected by N—H⋯N hydrogen bonds into a three-dimensional network. Weak C—H⋯O and C—H⋯π interactions are also observed
(E)-1-(2-Furyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
In the title heteroaryl chalcone derivative, C16H16O5, the dihedral angle between the furan and benzene rings is 14.45 (6)°. The three methoxy groups are almost coplanar with their attached benzene ring [C—C—O—C torsion angles = 2.07 (17), −5.04 (17) and 2.85 (16)°]. An intramolecular C—H⋯O hydrogen bond occurs. In the crystal, adjacent molecules are linked into X-shaped chains along the c axis by weak C—H⋯O(enone) interactions. These chains are stacked along the b axis. C⋯O [3.3308 (13)–3.4123 (14) Å] short contacts are also observed
(E)-1-(Furan-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
In the title chalcone derivative, C16H16O5, the dihedral angle between the furan and benzene rings is 2.06 (17)°. The two methoxy groups at the ortho and para positions are essentially coplanar with the benzene ring [C—O—C—C angles = −1.0 (5) and 178.5 (3)°], whereas the third one at the meta position is slightly twisted [C—O—C—C = 9.6 (5)°]. In the crystal, weak C—H⋯O interactions link the molecules into a sheet parallel to (02). An intermolecular π–π interaction between the furan and benzene rings is present [centroid–centroid distance = 3.772 (2) Å]. A short C⋯C contact [3.173 (5) Å] is also observed between neighbouring furan rings
3-(4-Bromophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide
The molecule of the title pyrazole derivative, C18H19BrN4S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromophenyl ring, whereas it is inclined to the 4-(dimethylamino)phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethylamino group is slightly twisted from the attached benzene ring [C—C—N—C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, molecules are linked by intermolecular N—H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C—H⋯π interactions
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