63 research outputs found
Decachlorohexa-1,5-diene
The title compound, C6Cl10, cystallizes in a nearly C2-symmetrical gauche conformation. Both trichlorovinyl groups are nearly planar [Cl—C—C—Cl torsion angles = −178.47 (12) and −179.93 (11)°] and the lengths of their C—Cl bonds increase from the terminal trans and cis C—Cl bonds to the internal bonds. The Cl—C—Cl bond angles of the terminal dichloromethylene units are compressed to 111.75 (11) and 111.40 (11)°
5-Pentyl-1H-tetrazole
The title compound C6H12N4, is one of a few known tetrazoles with an alkyl chain in the 5-position. The asymmetric unit contains two independent molecules. The molecules are linked by N—H⋯N interactions into chains with graph-set notation D(2) and C
2
2(8) along [010]. The two independent molecules form a layered structure, the layers being composed of interdigitating strands of alternatingly oriented and nearly identical molecules
5-Benzyl-5H-pyrido[3,2-b]indole
The title compound, C18H14N2, was prepared by twofold Pd-catalyzed arylamination of a cyclic pyrido–benzo–iodolium salt. In the crystal, two molecules of 9-benzyl-δ-carboline form centrosymmetrical dimers with distances of 3.651 (2) Å between the centroids of the pyridine rings and 3.961 (2) Å between the centroids of the pyrrole and pyridine rings. The phenyl rings point to the other molecule in the dimer and the carboline core is essentially planar [maximum deviation of 0.027 (2) Å]
4-Diethylamino-3,5-diisopropylbenzaldehyde
The title benzaldehyde, C17H27NO, was prepared via lithiation of bromoaniline and reaction with DMF. In the crystal, the molecule adopts a C2-symmetrical conformation; nevertheless, two modes of disorder are present: the orientation of the aldehyde group (occupancy ratio 0.5:0.5) and of symmetry-equivalent ethyl groups [occupancy ratio 0.595 (7):0.405 (7)]. The phenylene ring and the carbonyl group are essentially coplanar [C—C—C—O torsion angle = −179.0 (4)°] but the dihedral angle between the mean planes of the phenylene ring and the amino group = 67.5 (2)°. This and the long [1.414 (3) Å] aniline C—N bond indicate electronic decoupling between the carbonyl and amino groups. The angle sum of 359.9 (2)° around the N atom results from steric compression-induced rehybridization
(E,E,E,E)-2,3,5,6-Tetrakis{2-[4-(dimethylamino)phenyl]ethenyl}pyrazine
In the title compound, C44H48N6, the essentially planar molecule [maximum deviation from the mean plane of the π system of 0.271 (3) Å] is located on a crystallographic centre of inversion. The almost planar (angle sums at N atoms = 357.6 and 357.1°) dimethylamino groups and short C—N bonds of the aniline groups [both 1.379 (4) Å] indicate strong electronic coupling between these groups and the central pyrazine ring
2,5-Bis[4-(dimethylamino)phenyl]-3,6-dimethylpyrazine
The title compound, C22H26N4, was prepared from p-dimethylaminopropiophenone in six steps. The molecule has no crystallographic symmetry. The dihedral angles between the pyrazine ring and the phenyl rings are 35.81 (6) and 37.11 (8)°. The dimethylamino groups are essentially planar (sum of the bond angles at N = 359.3 and 359.9°) and nearly coplanar with the adjacent aromatic ring [dihedral angles = 5.54 (11) and 7.40 (3)°]. This effect and the short aniline C—N bonds can be rationalised in terms of charge transfer from the amino groups to the central pyrazine ring
N,N-Dihexyl-4-[2-(4-nitrophenyl)vinyl]aniline
The title compound, C26H36N2O2, was prepared by Horner olefination of p-dihexylaminobenzaldehyde and diethyl p-nitrobenzylphosphonate. It crystallizes with two independent molecules in the asymmetric unit. Both have similar geometries of the π-systems but the conformations of all hexyl chains are different. Whereas one hexyl chain of the first molecule shows the typical all-anti conformation, the second is arranged in a gauche-anti-gauche-anti conformation with N—C—C—C, C—C—C—C, C—C—C—C and C—C—C—C torsion angles of −65.1 (4), 167.3 (3), 63.3 (4), and 179.4 (3)°. One of the hexyl chains in the other molecule has an anti-anti-gauche-anti conformation [N—C—C—C, C—C—C—C, C—C—C—C and C—C—C—C torsion angles = 179.6 (3), −179.8 (3), −68.7 (5) and −178.8 (4)°], the other starts with an anti-gauche-gauche sequence. Molecules A and B are composed of five planar subunits. The angle sums around the N atoms are in the range 356 (2)–360.0 (2)°. Torsion angles between these segments do not exceed 4.9 (4)°, except for one of the alkyl chains each [molecule A = 26.2 (4)°; molecule B = −6.0 (4)°]. The high planarity of the molecules and the short aniline C—N bonds [1.385 (3) Å in molecule A and 1.378 (3) Å in molecule B] indicate a strong electronic coupling through the stilbene unit. One methylene group is disordered over two positions with an occupancy ratio of 0.72:0.28
5-Pentyl-1H-tetrazole
The title compound C6H12N4, is one of a few known tetrazoles with an alkyl chain in the 5-position. The asymmetric unit contains two independent molecules. The molecules are linked by N—H⋯N interactions into chains with graph-set notation D(2) and C
2
2(8) along [010]. The two independent molecules form a layered structure, the layers being composed of interdigitating strands of alternatingly oriented and nearly identical molecules
5-Methyl-3-(3-methylphenyl)-7-phenyl-1,2,4-triazolo[4,3-c]pyrimidine
The title compound, C19H16N4, is one of the few known 3,7-diaryl-1,2,4-triazolo[4,3-c]pyrimidines. The triazolopyrimidine unit is essentially planar (r.m.s. deviation = 0.048 Å). The phenyl ring and the heterocyclic core subtend a dihedral angle of only 15.09 (6)°, whereas the m-tolyl ring is twisted by 71.80 (6)° out of the plane of the triazole ring. Two C—H⋯N hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.7045 (8) Å] stabilize the crystal packing
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