metal-organic compounds
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In the centrosymmetric title compound, [Cd2(C13H12NOS2)4], pairs of dithiocarbamate ligands exhibit different structural functions. Each of the terminal ligands is bidentately coordinated to one CdII atom and forms a planar four-membered CS2Cd chelate ring, whereas pairs of the tridentate bridging ligands link two neighbouring CdII atoms, forming extended eight-membered C2S4Cd2 tricyclic units whose geometry can be approximated by a chair conformation. The coordination polyhedron of the CdII atoms is a distorted square-pyramid. The five-membered furan ring and the benzene ring are disordered over two sets of sites with an occupancy ratio of 0.62 (8):0.38 (8).
metal-organic compounds
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The Ni2+ ion in the title complex, [Ni(C3H5OS2)2(C6H4N2)2], is in a strongly distorted octahedral coordination environment formed by an N2S4 donor set, with the Ni2+ ion located on a centre of inversion. In the crystal, weak C—HS and C—HN interactions are observed.
metal-organic compounds
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In the title complex, [Cd(C6H11N2S2)2(C5H5N)2], the CdII ion is hexacoordinated by two N atoms from two pyridine ligands and by four S atoms from two dithiocarbamate ligands in a distorted octahedral geometry. The CdII ion lies on a twofold axis. The piperazine ring is in chair conformation and its least-squares plane makes a dihedral angle of 81.4 (1)° with that of the pyridine ring.
organic compounds
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The title compound, C9H12ClN4+·Cl−, is a natural metabolic product of imidacloprid [systematic name: (E)-1-(6-chloro-3-pyridylmethyl)-N-nitroimidazolidin-2-ylideneamine] and was obtained by the reduction of the latter using Fe in HCl. The dihedral angle between the pyridine and imidazole rings is 62.09 (12)°. The crystal structure is stabilized by N—HCl and C—HCl interactions involving the chloride anion. The pyridine N and the chloride atoms are not involved in intermolecular interactions.
organic compounds
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In the title compound, C12H14ClN3O3, the imidazole ring adopts a half-chair conformation. The dihedral angle between the pyridine and imidazole rings is 70.0 (1)°. In the crystal, the molecules are linked by C—HO interactions, forming chains parallel to the c axis.
organic compounds
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In the title compound, C16H16ClNO2S2, the piperidine ring is in a chair conformation. In the coumarin ring system, the dihedral angle between the benzene and pyran rings is 3.5 (1)°. In the crystal, a weak C—HO hydrogen bond links molecules into chains along [001]. In addition, π–π stacking interactions are present involving the benzene and pyran rings, with a centroid-to-centroid distance of 3.712 (2) Å. The crystal studied is a nonmerohedral twin with refined components 0.221 (1) and 0.779 (1).
metal-organic compounds
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In the title compound, [Na(C11H11ClN3O3)(H2O)]n, there are two independent NaI ions, one of which lies on an inversion center and is coordinated in a slightly distorted octahedral environment. The other NaI ion lies on a twofold rotation axis and is cooordinated in a slightly distorted trigonal–bipyramidal coordination environment. In the organic ligand, the imidazolidine ring adopts a half-chair conformation. The NaI ions bridge organic ligands and water molecules, forming a two-dimensional structure parallel to (100). There are intermolecular O—HO and weak C—HO hydrogen bonds within the two-dimensional structure.
organic compounds
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In the title compound, C13H16ClN5O4, the imidazole ring is in a slight envelope conformation. The dihedral angle between the pyridine ring and the four essentially planar atoms [maximum deviation 0.015 (2) Å] of the imidazole ring is 80.8 (1)°. In, the crystal, weak C—HO and C—HN hydrogen bonds are present. In addition, there are weak π–π stacking interactions between symmetry-related pyridine rings with a centroid–centroid distance of 3.807 (1) Å.
organic compounds
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In the title compound, C14H14N2O3, the nitro group is nearly coplanar with the benzene ring to which it is bonded [dihedral angle = 1.70 (2)°], and this ring is para-substituted by the aminomethylene group. The dihedral angle between the benzene rings is 57.8 (1)°. The crystal structure is stabilized by N—HO and C—HO hydrogen bonds and weak C—Hπ interactions are also observed.
organic compounds
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In the title compound, C19H17NO3S2, the morpholine ring is in a chair conformation. In the coumarin ring system, the dihedral angle between the benzene and pyran rings is 3.9 (1)°. In the crystal, weak C—HO interactions link the molecules into corrugated layers parallel to (102). The crystal packing also exhibits π–π interactions, with distances of 3.644 (1) and 3.677 (1) Å between the centroids of the benzene rings of neighbouring molecules.
organic compounds
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In the title 1:1 co-crystal, C10H7BrN4S·C7H5BrO2, the triazolothiadiazole system is approximately planar [with a maximum deviation of 0.030 (4) Å] and forms a dihedral angle of 8.6 (1)° with the bromophenyl ring. In the carboxylic acid molecule, the carboxyl group is rotated by 6.4 (3)° out of the benzene ring plane. The crystal structure features O—HN and C—HO hydrogen bonds, π–π stacking interactions [centroid–centroid distances = 3.713 (2), 3.670 (2) and 3.859 (3) Å] and short SN [2.883 (4) Å] contacts.
organic compounds
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The asymmetric unit of the title compound, C15H17NO2, contains two independent molecules in which the dihedral angles between the pyrrole and benzene rings are 42.43 (9) and 45.70 (9)°. In both molecules, the butoxy chains are disordered over two sets of sites, with occupancy ratios of 0.701 (7):0.299 (7) and 0.869 (4):0.131 (4). Each molecule forms a dimer with an inversion-related molecule, through a pair of N—HO hydrogen bonds. Weak C—HO interactions link these dimers in the crystal structure.
organic compounds
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In the title molecule, C8H7BrO2, the carboxyl group is twisted by 76.2 (3)° from the benzene ring plane. In the crystal, molecules are linked into inversion dimers through pairs of O—HO hydrogen bonds. The dimers are further linked into layers parallel to the bc plane by weak C—HO hydrogen bonds.
organic compounds
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In the title molecule, C9H10ClN3O, the dihedral angle between the pyridine ring and imidazoline ring mean plane [maximum deviation = 0.031–(3) Å] is 76.2 (1)°. In the crystal, N—HO hydrogen bonds link pairs of molecules to form inversion dimers. In addition, weak C—HN hydrogen bonds and π–π stacking interactions between pyridine rings [centroid–centroid distance = 3.977 (2) Å] are observed.
organic compounds
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In the title compound, C8H7ClO2, the carboxyl group forms a dihedral angle of 74.83 (9)° with the benzene ring plane. In the crystal, molecules are linked into inversion dimers by pairs of O—HO hydrogen bonds. The dimers are linked into layers parallel to the bc plane by weak C—HO interactions.
organic compounds
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In the title molecule, C11H8FNO, the dihedral angle between the pyrrole and benzene rings is 49.16 (6)°. In the crystal, adjacent molecules are linked by pairs of N—HO hydrogen bonds, forming inversion dimers.
organic compounds
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In the title molecule, C21H14BrFN4O4, the mean planes of the two nitro groups form dihedral angles of 3.1 (2) and 7.1 (5)° with the benzene ring to which they are attached. The dinitro-substituted ring forms dihedral angles of 8.6 (2) and 71.9 (2)° with the bromo- and fluoro-substituted benzene rings, respectively. The dihedral angle between the bromo- and fluoro-substituted benzene rings is 80.6 (2)°. There is an intramolecular N—HO hydrogen bond. In the crystal, pairs of weak C—HO hydrogen bonds form inversion dimers. In addition, π–π stacking interactions between the bromo- and dinitro-substituted rings [centroid–centroid separation = 3.768 (2) Å] are observed.
organic compounds
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In the title compound, C29H22F2O2S, the central benzene ring makes dihedral angles of 45.83 (7), 38.90 (7) and 55.50 (7)° with the two fluoro-substituted benzene rings and the methylsulfanyl-substituted benzene ring, respectively. In the crystal, C—HO contacts connect the molecules into layers lying perpendicular to the c axis. In addition, π–π stacking interactions between one of the fluorophenyl groups [centroid–centroid distances = 3.681 (1) and 3.818 (1) Å] are observed.
organic compounds
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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.
organic compounds
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In the title compound, C17H17NO4, the dihedral angle between the two aromatic rings is 59.64 (5)°. The (methoxyimino)ethanoic acid fragment is nearly perpendicular to the attached benzene ring [dihedral angle = 81.07 (4)°]. In the crystal, pairs of O—HO hydrogen bonds between carboxy groups link molecules into inversion dimers. In addition, π–π stacking interactions between inversion-related benzene rings are observed [centroid–centroid distance = 3.702 (1) Å].
organic compounds
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In the title molecule, C17H19N3O3, the dihedral angle between the two benzene rings is 57.17 (5)°. In the crystal, N—HO and N—HN hydrogen bonds connect molecules to form chains along [001]. In addition, a weak C—Hπ interaction is observed.
organic compounds
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In the title compound, C22H23BrN4O4S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by 68.9 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 69.7 (1)°. The molecular conformation is stabilized by a weak intramolecular π–π stacking interaction between the pyrimidine and the 4-methylbenzene rings [centroid–centroid distance = 3.934 (2) Å]. The morpholine ring adopts a chair conformation and is disordered over two positions with an occupancy ratio of 0.853 (6):0.147 (6). In the crystal, molecules are linked by N—HO hydrogen bonds into chains extending along the a axis and further, through C—HN and C—HO interactions, into a three-dimensional supramolecular structure.
organic compounds
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The title molecule, C18H24O12, has crystallographic 2/m symmetry with two acetate group located on a mirror plane. The H—Csp3—O—Csp2 torsion angles characterizing orientation of the acetyl groups with respect to the cyclohexane ring are 0.0, 23.9 and −23.9°. The cyclohexane ring is in a chair conformation with all substituents in equatorial positions. In the crystal, molecules are connected through C—HO hydrogen bonds into a chain extending along the c axis.
organic compounds
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In the title compound, C17H19NO3, the dihedral angle between the benzene rings is 68.0 (1)°. The C—O—C—C torsion angle of the atoms joining these rings is 179.7 (2)°. The atoms of the methanol group were refined as disordered over two sets of sites with fixed occupancies of 0.86 and 0.14. The H atoms of the hydroxy group in the major component are disordered over a further two sets of sites with equal occupancies. This is a necessary arrangement to allow for hydrogen bonding without unrealistic HH contacts. In the crystal, O—HN and O—HO hydrogen bonds connect molecules into chains along [001].
organic compounds
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In the title compound, C25H29BrN4O3S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by 63.9 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 64.9 (1)°. The molecular conformation is stabilized by a weak intramolecular π–π stacking interaction between the pyrimidine and the 2,4,6-trimethylbenzene rings [centroid–centroid distance = 3.766 (2) Å]. The piperidine ring adopts a chair conformation. In the crystal, molecules are linked into inversion dimers by pairs of N—HO hydrogen bonds and these dimers are further linked by C—HO hydrogen bonds into chains propagating along [010].
organic compounds
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In the title compound, C21H20BrClN4O4S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by a dihedral angle of 70.2 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 69.5 (1)°. The molecular conformation is stabilized by a weak intramolecular π–π stacking interaction between the pyrimidine and the 4-chlorobenzene rings [centroid–centroid distance = 3.978 (2) Å]. The morpholine ring adopts a chair conformation. In the crystal, molecules are linked into inversion dimers by pairs of C—HN hydrogen bonds and these dimers are further connected by N—HO hydrogen bonds, forming a tape along the a axis.
organic compounds
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In the title compound, C23H25BrN4O3S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by 69.7 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 70.4 (1)°. The molecular conformation is stabilized by a weak intramolecular π–π stacking interaction between the pyrimidine and the 4-methyl benzene rings [centroid–centroid distance = 3.633 (2) Å]. The piperidine ring adopts a chair conformation. In the crystal, molecules are linked into inversion dimers by pairs of N—HO hydrogen bonds.
organic compounds
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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—HO hydrogen bonds link the molecules into inversion dimers that are further linked into chains along the a-axis direction by N—HN hydrogen bonds. In addition, π–π stacking interactions are observed between benzene rings [centroid–centroid distance = 3.680 (1) Å].
organic compounds
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There are two independent molecules in the asymmetric unit of the title compound, C21H18BrFO3, in which the dihedral angles between the fluorophenyl and bromophenyl groups are 77.0 (1) and 85.8 (1)°. In one of the molecules, two methine C—H groups of the cyclohexene ring are disordered over two sets of sites in a 0.53 (2):0.47 (2) ratio. In both molecules, the atoms of the ethyl group were refined as disordered over two sets of sites with occupancies of 0.67 (2):0.33 (2) and 0.63 (4):0.37 (4). The cyclohexene rings have slightly distorted sofa conformations in both molecules. In the crystal, C—HO interactions link molecules into chains along the b axis.
organic compounds
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The asymmetric unit of the title compound, C19H16N2O3, contains two independent molecules in which the dihedral angles between the naphthalene ring system and the benzene ring are 10.0 (1) and 35.3 (1)°. In the crystal, molecules are linked by N—HO and O—HO hydrogen bonds, forming a two-dimensional framework parallel to (001). Weak C—HO and C—HN hydrogen bonds complete a three-dimensional network.
organic compounds
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In the title compound, C24H27BrN4O4S2, the molecule is twisted at the sulfonyl S atom with a C—S(O2)—N(H)—C torsion angle of 62.6 (3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6 (1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7 (1)°. The morpholine ring adopts a chair conformation. The molecular conformation is stabilized by a weak intramolecular π–π stacking interaction between the pyrimidine and the 2,4,6-trimethylbenzene rings [centroid–centroid distance = 3.793 (2) Å]. In the crystal, molecules are linked by N—HO hydrogen bonds into a chain along the b axis.
organic compounds
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In the title compound, C14H12ClNO2, the mean plane through the amide group [–N—C=O–] forms dihedral angles of 27.55 (8) and 31.94 (7)° with the methoxy- and chloro-substituted benzene rings, respectively. The dihedral angle between the benzene rings is 59.24 (4)°. In the crystal, N—HO and weak C—HO hydrogen bonds link the molecules into chains along the a axis.
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In the title compound, C8H10ClN3O2S, the oxadiazinane ring is in a sofa conformation with the ring O atom deviating from the best plane of the remaining five atoms by 0.636 (2) Å. A short intramolecular C-SO=C contact [SO 3.122 (2) Å, C—SO 80.0 (2)°] is observed between the two molecular fragments bridged by the methylene group. In the crystal, C—HO hydrogen bonds link molecules, forming chains along the b axis.
organic compounds
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In the title compound, C11H12FNO, the dihedral angle between the prop-2-en-1-one group and the benzene ring is 19.33 (6)°. The configuration of the keto group with respect to the olefinic double bond is s-cis. In the crystal, the molecules form dimers through aromatic π–π stacking interactions [centroid–centroid distance = 3.667 (1) Å] and are linked via C—HO interactions into chains along the b axis.
organic compounds
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In the title compound, C7H10N2O2, the dimethylamino group is twisted slightly relative to the acrylate fragment, forming a dihedral angle of 11.6 (1)°. In the crystal, molecules are linked via pairs of bifurcated C—H/HO hydrogen bonds, forming inversion dimers, which are further connected by C—HN hydrogen bonds into chains along the a-axis direction.
organic compounds
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The title molecule, C17H14F3NO4, consists of two nearly planar fragments, viz. the 2-benzyloxypyridine (r.m.s. deviation 0.016 Å) and (E)-3-methoxyprop2-enoic (r.m.s. deviation 0.004 Å) units, which form a dihedral angle of 84.19 (7)°. In the crystal, pairs of O—HO hydrogen bonds link molecules into dimers that are further connected by C—HO and C—HF interactions into (001) layers. In addition, π–π stacking interactions are observed within a layer between the pyridine and benzene rings [centroid–centroid distance = 3.768 (2) Å]. The F atoms of the trifluoromethyl group are disordered over two sets of sites in a 0.53 (4):0.47 (4) ratio.
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The title compound, C22H23BrN4O3S2, crystallizes with two molecules, A and B, in the asymmetric unit. In one of these, the methoxy group is disordered over two sets of sites in a 0.565 (9):0.435 (9) ratio. The benzene rings bridged by the sulfonamide group are tilted relative to each other by 37.4 (1) and 56.1 (1)° in molecules A and B, respectively, while the dihedral angles between the sulfur-bridged pyrimidine and benzene rings are 72.4 (1) and 70.2 (1)° for A and B, respectively. The piperidine ring adopts a chair conformation in both molecules. In the crystal, inversion dimers linked by pairs of N—HN hydrogen bonds occur for both A and B; the dimers are linked into [010] chains by C—HO hydrogen bonds. The crystal structure also features inversion-generated aromatic π–π stacking interactions between the pyrimidine rings for both molecules [centroid–centroid distances = 3.412 (2) (molecule A) and 3.396 (2) Å (molecule B)].