In the title compound, C18H17ClN2O2, the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, molecules are linked via bifurcated (C,C)–H⋯O hydrogen bonds into chains along . The crystal structure is further consolidated by C—H⋯π interactions.
The molecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intramolecular C—H⋯O and C—H⋯Cl hydrogen bonds. The thiazole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N—C bond involving the spiro C atom. The β lactam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean planes of the thiazole and pyrrolidine rings, respectively. The thiazole ring mean plane makes dihedral angles of 23.79 (13) and 70.88 (13) ° with the pyrrolidine and cyclopentane rings, respectively, while the pyrrolidine ring makes a dihedral angle of 85.63 (13)° with the cyclopentane ring. The O atom attached to the β lactam ring deviates from its mean plane by 0.040 (2) Å, while the O atom attached to the cyclopentane ring deviates from its mean plane by 0.132 (2) Å. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, forming chains along , and C—H⋯π and π-π interactions [centroid-centroid distance = 3.6928 (17) Å].
In the title compound, C19H17ClN2O2, the pyrazole ring is almost planar with a maximum deviation of 0.009 (3) Å and makes a dihedral angle of 8.96 (9)° with the oxazine ring. The dihedral angles between the pyrazole ring and the chlorine- and methoxy-substituted benzene rings are 50.95 (8) and 13.24 (9)°, respectively. An intermolecular C—H⋯N hydrogen bond links the molecules into infinite chains along the a axis. The crystal structure is further stabilized by C—H⋯π interactions.
In the title compound, C18H18ClN5O3, the hydrazinecarboxamide N—N—C(O)—N unit is nearly planar [maximum deviation = 0.074 (2) Å] and is inclined at a dihedral angle of 57.43 (7)° with respect to the plane of the attached benzene ring. The chlorophenyl group makes dihedral angles of 19.71 (7) and 34.07 (6)° with the pyrazole and benzene rings, respectively. In the crystal, pairs of N—H⋯O hydrogen bonds link the molecules into inversion dimers that are further linked into chains along the a-axis direction by N—H⋯N hydrogen bonds. In addition, π–π stacking interactions are observed between benzene rings [centroid–centroid distance = 3.680 (1) Å].
In the title compound, the pyran and pyrone rings adopt slightly distorted half-chair and envelope conformations, respectively. In the crystal, C—H⋯O and π–π interactions connect the molecules, forming double layers that stack along the c-axis direction.
In the title compound, C30H28N2O6, the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxylate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.2 (1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4 (1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7 (1)°. The molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, C—H⋯O interactions generate supramolecular chains propagating in  and these are connected into double layers that stack along the c-axis direction by weak π–π interactions between pyrazole rings [centroid–centroid distance = 3.801 (1) Å].
crystal structure; conformation; crystal packing; chromene
In the title compound, C28H21ClN2O3, the quinoline ring system is essentially planar with a maximum deviation of 0.0436 (17) Å. The isoxazole and cyclohexane rings adopt envelope conformations. The isoxazole ring is almost orthogonal to both the quinoline ring system and the cyclohexane ring, making dihedral angles of 85.75 (8) and 81.46 (9) °, respectively. The O atom deviates signifigantly from the six-membered carbocyclic ring by 0.3947 (16) Å. In the crystal, molecules are linked into inversion dimers via pairs of C—H⋯O interactions, resulting in R
2(24) ring motifs.
In the molecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the methoxyphenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The methoxy group is twisted slightly with respect to the attached benzene ring [Cmethyl—O—C—C torsion angle = −8.84 (15)°]. An intramolecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline molecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π interactions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π interactions are also present.
The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent molecule. In the molecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the ethoxyphenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22 (7)°. The ethoxy group is coplanar with the attached benzene ring [C—O—C—Cmethyl = 175.50 (11)° and r.m.s. deviation = 0.0459 (1) Å for the nine non-H atoms]. In the crystal, the pyrazoline molecules are linked by N—H⋯Oethoxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol molecules by N—H⋯Oethanol and Oethanol—H⋯S hydrogen bonds. C—H⋯π interactions are also present.
In the cation of the title organic ion pair compound, C23H20ClN2O3
+·CH3O−, the cyclohexyl ring shows a half-boat conformation and the dihedral angles between two benzene rings and the pyran ring are 83.14 (7) and 73.18 (9)°. In the crystal, centrosymmetrically related cations are linked into a dimer by pairs of N—H⋯N hydrogen bonds, generating an R
2(12) ring motif. The anion interacts with the dimer through an N—H⋯O hydrogen bond. π–π interactions between pyran rings of adjacent dimers, with a centroid–centroid distance of 3.861 (2) Å, are also observed.
In the title compound, C37H34ClN3O6, the pyrrolidine and piperidine rings adopt envelope and boat conformations, respectively. The β-lactam ring is planar and forms dihedral angles of 21.3 (2) and 73.9 (2)°, respectively, with the attached methoxyphenyl and phenyl rings. Intramolecular C—H⋯O and C—H⋯N hydrogen bonds are observed. Centrosymmetrically related molecules are linked together by weak C—H⋯O hydrogen bonds to form dimers.
In the title compound, C22H25ClN2O, the pyrazole ring exhibits an envelope conformation with the methine C atom as the flap. The benzene rings are twisted by 3.3 (5) and 84.6 (5)° from the pyrazole mean plane, and are inclined to each other by 81.4 (4)°. In the crystal, pairs of weak C—H⋯O hydrogen bonds form centrosymmetric dimers with an R
2(16) graph-set motif. C—H⋯π interactions link the dimers into columns propagating in .
The complete molecule of the title complex, [Ni(C19H21N2OS2)2], is generated by the application of twofold symmetry. The NiII atom is N,S-chelated by two hydrazinecarbodithioate ligands, which provide an N2S2 donor set that defines a distorted square-planar geometry, the S atoms being approximately cis. The conformation of the chelate ring is an envelope with the NiII atom being the flap atom. The dihedral angle between the least-squares planes through the chelate rings = 30.10 (6)°. Supramolecular chains propagated by glide symmetry along the c axis and mediated by C—H⋯N contacts feature in the crystal packing.
The title compound, C19H15ClN6O3S, exists in trans and cis configurations with respect to the acyclic C=N bonds. The 3,6-dihydro-2H-1,3,4-thiadiazine ring adopts a half-boat conformation. The sydnone ring is approximately planar [maximum deviation = 0.013 (1) Å] and forms dihedral angles of 34.76 (4) and 48.67 (4)° with the benzene rings. An intramolecular C—H⋯O hydrogen bond stabilizes the molecular structure and forms an S(6) ring motif. In the crystal packing, intermolecular N—H⋯N hydrogen bonds link centrosymmetrically related molecules into dimers, generating R
2(8) ring motifs. The dimers are then linked into a three-dimensional network by intermolecular C—H⋯O and C—H⋯Cl hydrogen bonds, and by C—H⋯π interactions. Further stabilization is provided by π–π interactions involving the sydnone rings, with centroid–centroid separations of 3.4198 (5) Å.
In the title compound, C22H17ClN2O5, the nearly planar four-membered β-lactam ring [maximum deviation of 0.016 (1) for the N atom] makes dihedral angles of 53.07 (9), 73.19 (9) and 6.61 (9)° with the chloro-, nitro- and methoxybenzene rings, respectively. The crystal structure is stabilized by C—H⋯O hydrogen bonds, a weak C—H⋯π interaction and a π–π stacking interaction [centroid–centroid distance = 3.6513 (8) Å] between the methoxybenzene rings of inversion-related molecules.
5-(4-Benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one crystallized with two independent molecules in the asymmetric unit. The cyclohexene ring adopts an envelope conformation in both molecules, with the C atom to which is attached the central benzene ring as the flap. The crystal packing, is stabilized by C—H⋯π interactions.
The title compound, C27H26O3, crystallized with two independent molecules (A and B) in the asymmetric unit. In molecule A, the plane of the central benzene ring forms dihedral angles of 75.78 (14) and 52.75 (16)° with that of the terminal benzene rings, and the dihedral angle between the planes of the terminal benzene rings is 51.49 (17)°. The corresponding values for molecule B are 75.18 (14), 58.11 (16) and 47.91 (16)°, respectively. The cyclohexene ring adopts an envelope conformation in both molecules, with the C atom to which is attached the central benzene ring as the flap. The crystal packing, is stabilized by C—H⋯π interactions.
crystal structure; cyclohexene; cyclcohexen-1-one
In the imidazo[2,1-b][1,3]thiazole group of the title compound, C21H17ClN4O2S, the dihedral angle between the thiazole and imidazole rings is 1.9 (2)°. The mean plane of this group makes dihedral angles of 5.5 (2) and 39.9 (2)° with the benzene rings of the chlorophenyl and methoxyphenyl groups, respectively. The dihedral angle between these two benzene rings is 34.4 (2)°. In the crystal, molecules are connected to each other by intermolecular N—H⋯O hydrogen bonds along the b axis, generating a C(4) chain. Weak C—H⋯π interactions also occur.
The asymmetric unit of the title compound, C24H21FN2O5S, consists of two crystallographically independent molecules. In each molecule, the central dihydropyrimidine ring is significantly puckered and adopts a conformation which is best described as an intermediate between a boat and a screw boat. The least-squares planes of the dihydropyrimidine rings are almost coplanar with the fluoro-substituted benzene rings, making dihedral angles of 9.04 (7) and 6.68 (7)°, and almost perpendicular to the methoxy-substituted benzene rings with dihedral angles of 89.23 (7) and 88.30 (7)°. In the molecular structure, S(6) ring motifs are formed by C—H⋯O and C—H⋯S hydrogen bonds. In the crystal, molecules are linked into a three-dimensional network by intermolecular C—H⋯O and C—H⋯F hydrogen bonds. The crystal structure is further stabilized by a C—H⋯π interaction.
In the title compound, C36H31ClN2O4Se, the four-membered β-lactam ring is fused to a pyrrolidine ring. The central five-membered ring of the fused tricyclic system exhibits an envelope conformation with the N atom as the flap, while the other five-membered ring exhibits a twist conformation. The chlorophenyl ring is almost perpendicular to the pyrrolidine ring, making a dihedral angle of 73.45 (1)°. The crystal structure is stabilized by weak intermolecular C—H⋯O interactions and the packing is further enhanced by C—H ⋯N interactions and π–π interactions between benzene rings of tetralone groups in molecules related by an inversion center, with a centroid–centroid separation of 3.8923 (2) Å.
In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2 (6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043 (1) Å] makes dihedral angles of 3.4 (3) and 86.2 (1)° with the benzene rings. In the crystal, a pair of weak C—H⋯O interactions between the benzene ring and the propan-1-one group link the molecules into an inversion dimer with an R
2(16) graph-set motif. In addition, a weak π–π stacking interaction [centroid–centroid distance = 3.959 (4) Å] connects the dimers into a tape running along .
In the title compound, C19H18BrFN2O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the –CH2– group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the molecules to form inversion dimers and together these generate chains along . The crystal packing also features C—H⋯π interactions.
In the title compound, C27H27N3O5·2H2O, the dihydropyridine ring adopts a flattened boat conformation. The central pyrazole ring is essentially planar [maximum deviation of 0.003 (1) Å] and makes dihedral angles of 50.42 (6) and 26.44 (6)° with the benzene rings. In the crystal, molecules are linked via N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds into two-dimensional networks parallel to the bc plane. The crystal structure is further consolidated by weak C—H⋯π interactions.
In the title compound, C35H32N4O4, the pyrazole ring forms a dihedral angle of 15.04 (8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95 (8) and 1.86 (7)° with its adjacent methoxy-substituted benzene rings, whereas the equivalent angles are 80.24 (9) and 11.55 (9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features π–π interactions, the centroid–centroid distance between the pyrimidine and methoxyphenyl rings being 3.604 (1) Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020 (3) Å for the –CH2– carbon.
In the title compound, C21H24N2O3, the mean planes of the benzene ring and the benzimidazole ring system form a dihedral angle of 69.94 (7)°. The ethyl group atoms of the ethanoate fragment are disordered over two sets of sites, with refined occupancies of 0.742 (6) and 0.258 (6). In the crystal, there are weak C—H⋯N hydrogen bonds which connect molecules into chains along the b axis. A weak intermolecular C—H⋯π interaction is also observed.
In the title pyrazoline derivative, C14H12ClN3S2, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.832 (4):0.168 (4). The pyrazoline ring adopts an envelope conformation with the C atom linking the thiophene ring at the flap. The dihedral angles between the benzene ring and the major and minor components of the thiophene ring are 88.6 (3) and 85.6 (15)°, respectively while the dihedral angle between the disorder components of the ring is 3.1 (16)°. The mean plane of the pyrazoline ring makes dihedral angles of 11.86 (13), 80.1 (3) and 83.0 (15)°, respectively, with the benzene ring, and the major and minor components of the thiophene ring. An intramolecular N(amide)—H⋯N(pyrazoline) hydrogen bond generates an S(5) ring motif. In the crystal, molecules are linked by weak C—H⋯S and N(amide)—H⋯S interactions into a tape along . C—H⋯π interactions are also observed.
In the title molecule, C20H18N2O3, the pyrazole ring forms a dihedral angle of 2.2 (1)° with its methoxyphenyl substituent and a dihedral angle of 67.2 (1)° with the benzene substituent on the propenal unit. In the crystal, molecules are connected by weak C—H⋯O hydrogen bonds, forming R
2(26) and R
2(28) cyclic dimers that lie about crystallographic inversion centres. These dimers are further linked through C—H⋯O and C—H⋯N hydrogen bonds, forming C(8), C(9), C(10) and C(16) chain motifs. These primary motifs are further linked to form secondary C
2(15) chains and R