RESUMEN
In the title mol-ecule, C20H16O2, the dihedral angle between the phenyl rings of the diphenyl-methyl group is 68.3â (2)°. The benzoate group is essentially planar, with a maximum deviation of 0.017â (2)â Å for the carbonyl O atom, and the two phenyl rings are twisted by 27.5â (4) and 85.6â (9)° from this plane. In the crystal, weak C-Hâ¯O hydrogen bonds link mol-ecules along [100].
RESUMEN
The title compound, C30H26O4, contains an oxo-cyclo-hexane ring in a distorted half-chair configuration, with disorder of two C atoms in a 0.859â (4):0.141â (4) ratio. The dihedral angle between the mean planes of the two napthalene ring systems is 58.6â (8)°.
RESUMEN
In the title compound, C16H15FN2O, the dihedral angles between the benzene rings are74.7(8), 74.1â (1), 74.2â (7) and 74.3â (5)° in the four independent mol-ecules in the asymmetric unit. In the crystal, N-H-O hydrogen bonds involving the hydrazide and acetyl groups, which form R2(2)(18) ring motifs, link the mol-ecules into dimers, which form columns along [010].
RESUMEN
THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 2-methyl-4-(4-methyl-piperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis-(2,4,6-trinitro-phenolate)], C(17)H(22)N(4)S(2+)·2C(6)H(2)N(3)O(7) (-), consists of a diprotonated olanzapinium cation and two independent picrate anions. In the cation, the piperazine ring adopts a distorted chair conformation and contains a positively charged N atom with quaternary character and the N atom in the seven-membered 1,5-diazepine ring, which adopts a boat configuration, is also protonated. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 58.8â (1)°. In one of the picrate anions, a nitro group is disordered over two sets of sites in a 0.748â (5):0.252â (5) ratio, and the benzene ring has a flat envelope conformation with the O(-) C atom displaced from the mean plane of the other five C atoms [maximum deviation 0.0151â (14)â Å] by 0.1449â (14)â Å. In the crystal, N-Hâ¯O hydrogen bonds and weak inter-molecular C-Hâ¯S and C-Hâ¯O inter-actions link the components, forming a three-dimensional network.
RESUMEN
In the title salt, C(18)H(24)NO(+)·C(6)H(7)O(7) (-), the dihedral angle between the benzene rings in the cation is 74.2â (5)°. In the crystal, anion-anion O-Hâ¯O hydrogen bonds and weak O-Hâ¯O inter-actions form infinite chains along [100]. Between these chains, cation-anion N-H-O hydrogen bonds are observed, forming an alternate pattern of cation and anion layers and leading to a two-dimensional network parallel to (100).
RESUMEN
In the title compound, C27H29N5O6S·H2O {systematic name: 4-tert-butyl-N-[6-(2-hy-droxy-eth-oxy)-5-(2-meth-oxy-phen-oxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate], the dihedral angle between the mean planes of the pyrimidine rings is 27.0â (1)°. The dihedral angle between the mean planes of the benzene rings is 47.7â (8)°, forming a U-shaped channel around the chain of twisted pyrimidine rings. The crystal packing is stabilized by O-Hâ¯O, O-Hâ¯N and N-Hâ¯O hydrogen bonds with a single water mol-ecule, and weak O-Hâ¯N inter-molecular inter-actions between the hy-droxy group and one of the pyrimidine rings producing an two-dimensional supra-molecular array in the bc plane. The title compound studied was a merohedral twin with the major component being approximately 57%.
RESUMEN
In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1â (7)°. The nitro group makes a dihedral angle of 12.5â (3)° with the benzene ring to which it is attached. In the crystal, weak C-Hâ¯O inter-actions link the mol-ecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060â (9):0.3939â (1).
RESUMEN
In the title compound, C14H10BrF2NO, the dihedral angle between the mean planes of the 4-bromo-phenyl and 3,4-di-fluoro-phenyl rings is 66.4â (1)°. These two planes are twisted by 40.0â (5) and 86.3â (2)°, respectively, from that of the acetamide group. In the crystal, N-Hâ¯O hydrogen bonds and weak C-Hâ¯O and C-Hâ¯F inter-actions form infinite chains along [100].
RESUMEN
In the title compound, C14H10ClF2NO, the dihedral angle between the mean planes of the 4-chloro-phenyl and 3,4-di-fluoro-phenyl rings is 65.2â (1)°. These two planes are twisted by 83.5â (5) and 38.9â (9)°, respectively, from that of the acetamide group. In the crystal, N-Hâ¯O hydrogen bonds form infinite chains along [100]. Weak C-Hâ¯O and C-Hâ¯F inter-actions are also observed and stack mol-ecules along the b axis.
RESUMEN
In the phosphoric triamides N,N,N',N'-tetrabenzyl-N''-(2-chloro-2,2-difluoroacetyl)phosphoric triamide, C(30)H(29)ClF(2)N(3)O(2)P, (I), N,N,N',N'-tetrabenzyl-N''-(3-fluorobenzoyl)phosphoric triamide, C(35)H(33)FN(3)O(2)P, (II), and N,N,N',N'-tetrabenzyl-N''-(3,5-difluorobenzoyl)phosphoric triamide, C(35)H(32)F(2)N(3)O(2)P, (III), the tertiary N atoms of the dibenzylamido groups have sp(2) character with minimal deviation from planarity. The sums of the three bond angles about the N atoms in (I)-(III) deviate by less than 8° from the planar value of 360°. The geometries of the tertiary N atoms in all phosphoric triamides with C(O)NHP(O)[N](2) skeletons deposited in the Cambridge Structural Database [CSD; Allen (2002). Acta Cryst. B58, 380-388] have been examined and the bond-angle sums at the two tertiary N atoms (SUM1 and SUM2) and the parameter ΔSUM (= SUM1 - SUM2) considered. It was found that in compounds with a considerable ΔSUM value, the more pyramidal N atoms are usually oriented so that the corresponding lone electron pair is anti with respect to the P=O group. In (I), (II) and (III), the phosphoryl and carbonyl groups, separated by an N atom, are anti with respect to each other. In the C(O)NHP(O) fragment of (I)-(III), the P-N bond is longer and the O-P-N angle is contracted compared with the other two P-N bonds and the O-P-N angles in the molecules. These effects are also seen in analogous compounds deposited in the CSD. Compounds with [C(O)NH]P(O)[N]X (X ≠ N), such as compounds with a [C(O)NH]P(O)[N][O] skeleton, have not been considered here. Also, compounds with a [C(O)NH](2)P(O)[N] fragment have not been reported to date. In the crystal structures of all three title compounds, adjacent molecules are linked via pairs of P=O···H-N hydrogen bonds, forming dimers with C(i) symmetry.
RESUMEN
In the structure of the title monomeric coordination salt, (C(3)H(10)N)[Sn(C(6)H(5))(3)Cl(2)], the Sn(IV) atom is five coordinate, with the SnC(3)Cl(2) entity in a trans trigonal-bipyramidal arrangement and the chlorine atoms in apical positions. In the crystal, the cations and anions are connected by N-Hâ¯Cl hydrogen bonds.
RESUMEN
In the title compound, C(16)H(13)NOS, the central benzene ring makes dihedral angles of 3.25â (7) and 41.32â (8)°, respectively, with the thia-zole and phenyl rings. In the crystal, O-Hâ¯N hydrogen bonds link the mol-ecules into a chain along the c axis. A weak C-Hâ¯O inter-action further connects the chains into a layer parallel to the ac plane.
RESUMEN
In the title mol-ecule, C(16)H(17)ClF(2)N(3)O(2)P, the N-H unit of the C(=O)NHP(=O) fragment adopts a syn orientation with respect to the P=O group. The two F atoms and the Cl atom of the ClF(2)C group are disordered over two sets of sites with refined occupancies of 0.605â (6) and 0.395â (6). In the crystal, mol-ecules are linked via N-Hâ¯O=C hydrogen bonds the and the (N-Hâ¯)(N-Hâ¯)O=P group into chains along [010].
RESUMEN
In the title compound, C8H9N3O3, the dihedral angle between the benzene ring and the acetohydrazide C-C(=O)-N-N plane [maximum deviation = 0.0471â (13)â Å] is 87.62â (8)°. The nitro group is twisted by 19.3â (2)° with respect to the benzene ring. In the crystal, N-Hâ¯O hydrogen bonds link the mol-ecules into a double-column structure along the b axis.
RESUMEN
In the title mol-ecule, C17H18N2O2, the benzene rings form a dihedral angle of 83.0â (7)°. In the crystal, N-Hâ¯O hydrogen bonds, in an R(2)2(8) graph-set motif, link mol-ecules into centrocymmetric dimers, and weak C-Hâ¯π inter-actions further link these dimers into columns in [100].
RESUMEN
In the crystal structure of the title compound, [Cu(2)Br(2)(C(9)H(14)N(2)S)(2)], the mol-ecule resides about a crystallographic inversion center. The coordination sphere around each copper ion has a distorted tetra-hedral geometry, with ligation by two bridging bromide ions, an amine N atom and an imine N atom. The thio-phene ring is disordered over two sites, with occupancies of 0.719â (3) and 0.281â (3). Weak C-Hâ¯π inter-actions feature in the crystal packing.
RESUMEN
In the title mol-ecule, C(7)H(7)N(3)S(2), the dihedral angle between the thio-phene and thia-diazole rings is 72.99â (5)°; the two rings are oriented so that the S atoms in each ring are on the same side. In the crystal, the three-dimensional network involves strong N-Hâ¯O hydrogen bonds, as well as C-Hâ¯π and π-π stacking inter-actions [centroid-centroid distances = 3.654â (1) and 3.495â (1)â Å].
RESUMEN
In the title compound, C(19)H(33)NO, all three cyclo-hexane rings adopt chair conformations. The crystal packing features weak C-Hâ¯O inter-actions, forming a supra-molecular chain along the c axis.
RESUMEN
In the title compound, C(19)H(20)F(2)N(2)O, the six-membered piperazine group adopts a slightly distorted chair conformation. The dihedral angle between the mean planes of the two benzene rings is 73.4â (6)°. The mean plane of the ethanone group is twisted from the mean planes of the two benzene rings by 66.7â (8) and 86.2â (6)°. In the crystal, C-Hâ¯O and C-Hâ¯F inter-actions link the molecules, forming a three-dimensional structure.
RESUMEN
A strategy of combining [3 + 2] cycloaddition and intramolecular Diels-Alder reaction is developed for the synthesis of a novel polycyclic scaffold with skeletal and substitutional diversities. Intermediates generated from stereoselective [3 + 2] cycloaddition of azomethine ylides and maleimides were derivatized for intramolecular Diels-Alder reaction of furan to form highly condensed heterocyclic products as racemic single diastereomers.