RESUMEN
In the title compound, C6H4BrF3N4O2, the oxa-diazole ring is essentially planar with a maximum deviation of 0.003â (2)â Å. In the crystal, mol-ecular pairs are connected by N-Hâ¯N hydrogen bonds, forming dimers with an R 2 2(8) motif. The dimers are linked into layers parallel to the (10) plane by N-Hâ¯O hydrogen bonds. In addition, C-Oâ¯π and C-Brâ¯π inter-actions connect the mol-ecules, forming a three-dimensional network. The F atoms of the tri-fluoro-methyl group are disordered over two sites in a 0.515â (6): 0.485â (6) ratio. The inter-molecular inter-actions in the crystal structure were investigated and qu-anti-fied using Hirshfeld surface analysis.
RESUMEN
In the title salt, C15H12FN2O+·Cl-·H2O, the imidazo[1,2-a]pyridin-1-ium ring system of the cation is almostly planar [maximum deviaition = -0.047â (2)â Å for the ring C atom with the attached arene ring] and forms a dihedral angle of 61.81â (6)° with the plane of the fluoro-phenyl ring. In the crystal, water mol-ecules form an R 2 4(8) motif parallel to the (100) plane by bonding with the chloride ions via O-Hâ¯Cl hydrogen bonds. The cations are connected along the b axis via N-Hâ¯O hydrogen bonds involving the O atoms of water mol-ecules, and C-Hâ¯O, C-Hâ¯Cl and π-π inter-actions [centroid-to-centroid distance = 3.6195â (8)â Å] form layers parallel to the (100) plane. Furthermore, these layers are connected via π-π inter-actions [centroid-to-centroid distance = 3.8051â (9)â Å] that further consolidate the crystal structure.
RESUMEN
The title compound, C11H3I3N4O4·C2H6O, crystallizes in the triclinic P space group with one independent mol-ecule and one ethanol solvent mol-ecule in the asymmetric unit. The benzene ring and the methyl-carbonohydrazonoyl dicyanide group of the main mol-ecule makes a dihedral angle of 57.91â (16)°. In the crystal, O-Hâ¯O and N-Hâ¯O hydrogen bonds link pairs of mol-ecules, forming dimers with R 2 2(14) motifs. These dimers are connected by O-Hâ¯O hydrogen bonds into chains along the a-axis direction, forming R 2 2(16) ring motifs. Further O-Hâ¯O inter-actions involving the ethanol solvent mol-ecule connect the chains into a three-dimensional network. In addition, C-Iâ¯π inter-actions are observed. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.
RESUMEN
In the title compound, C25H17N3O5S2, intra-molecular π-π inter-actions [centroid-to-centroid distance = 3.5640â (9)â Å] are observed between the furan and benzene rings of the 4-cyano-phenyl group. In the crystal, mol-ecules are connected via C-Hâ¯O and C-Hâ¯N hydrogen bonds, forming layers parallel to the (100) plane. These layers are inter-connected by C-Hâ¯π inter-actions and weak van der Waals inter-actions. Hirshfeld surface analysis indicates that Hâ¯H (30.2%), Nâ¯H/Hâ¯N (22.3%), Câ¯H/Hâ¯C (17.9%) and Oâ¯H/Hâ¯O (15.4%) inter-actions make the most significant contributions to the crystal packing.
RESUMEN
In the title complex, [Ni(C6H6N3OS)2]·2CH3OH, the NiII atom is coordinated by the S and N atoms of two N'-[(Z)-(furan-2-yl)methyl-idene]carbamohydrazono-thioic acid ligands in a distorted square-planar geometry. The two mutual ligands bound to NiII are also connected by C-Hâ¯S inter-actions, while the H atoms of the NH2 group of the ligands form R 4 4(8) motifs with the O atoms of the solvent ethyl alcohol mol-ecules. At the same time, the OH groups of the solvent ethyl alcohol mol-ecules form parallel layers to the (011) plane by the O-Hâ¯N inter-actions with the ligand N atom that is not bonded to the NiII atom.. The layers are connected by van der Waals inter-actions. A Hirshfeld surface analysis indicates that the most important contacts are Hâ¯H (37.7%), Câ¯H/Hâ¯C (14.6%), Oâ¯H/Hâ¯O (11.5%) and Sâ¯H/Hâ¯S (10.6%).
RESUMEN
In the title compound, C21H22N2O3S, the 1,2-oxazole ring makes the dihedral angles of 9.16â (16) and 87.91â (17)°, respectively, with the toluene and phenyl rings, while they form a dihedral angle of 84.42â (15)° with each other. The C-S-N-Cpr and C-S-N-Cme (pr = propene, me = 3-methyl-1,2-oxazole) torsion angles are 86.8â (2) and -100.6â (3) °, respectively. In the crystal, mol-ecules are linked by C-Hâ¯O hydrogen bonds, generating a three-dimensional network. A Hirshfeld surface analysis was performed to investigate the contributions of the different inter-molecular contacts within the supra-molecular structure. The major inter-actions are Hâ¯H (53.6%), Câ¯H/Hâ¯C (20.8%) and Oâ¯H/Hâ¯O (17.7%).
RESUMEN
The title compound, C11H8N4OS, crystallizes with two independent mol-ecules in the asymmetric unit. In the crystal, the N-Hâ¯N and C-Hâ¯N hydrogen bonds connect the mol-ecules, generating double layers parallel to the (001) plane. The layers are joined by C-Hâ¯π inter-actions to form a three-dimensional supra-molecular structure.
RESUMEN
In the title compound, C14H8Br2FN3O2, the nitro-substituted benzene ring and the 4-fluoro-phenyl ring form a dihedral angle of 65.73â (7)°. In the crystal, mol-ecules are linked into chains by C-Hâ¯O hydrogen bonds running parallel to the c-axis direction. The crystal packing is consolidated by C-Fâ¯π inter-actions and π-π stacking inter-actions, and short Brâ¯O [2.9828â (13)â Å] contacts are observed. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from Hâ¯H (17.4%), Oâ¯H/Hâ¯O (16.3%), Brâ¯H/Hâ¯Br (15.5%), Brâ¯C/Câ¯Br (10.1%) and Fâ¯H/Hâ¯F (8.1%) contacts.
RESUMEN
The asymmetric unit of the title compound, C25H21N3O2S, comprises four mol-ecules. Their conformations differ primarily in the orientations of the styryl and the N-phenyl-carboxamido groups. In the crystal, inter-molecular N-Hâ¯N, C-Hâ¯O and C-Hâ¯S hydrogen-bonding contacts as well a C-Hâ¯π(ring) inter-actions lead to the formation of a layer structure parallel to (010). Hirshfeld surface analysis revealed that Hâ¯H inter-actions represent the main contributions to the crystal packing.
RESUMEN
The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent mol-ecules. In both mol-ecules, the pyrrolidine and tetra-hydro-furan rings adopt an envelope conformation. In the crystal, mol-ecule pairs generate centrosymmetric rings with R 2 2(8) motifs linked by C-Hâ¯O hydrogen bonds. These pairs of mol-ecules form a tetra-meric supra-molecular motif, leading to mol-ecular layers parallel to the (100) plane by C-Hâ¯π and C-Brâ¯π inter-actions. Inter-layer van der Waals and inter-halogen inter-actions stabilize mol-ecular packing. The F atoms of the CF3 groups of both mol-ecules are disordered over two sets of sites with refined site occupancies of 0.60â (3)/0.40â (3) and 0.640â (15)/0.360â (15). The most important contributions to the surface contacts of both mol-ecules are from Hâ¯H (23.8 and 22.4%), Brâ¯H/Hâ¯Br (18.3 and 12.3%), Oâ¯H/Hâ¯O (14.3 and 9.7%) and Fâ¯H/Hâ¯F (10.4 and 19.1%) inter-actions, as concluded from a Hirshfeld surface analysis.
RESUMEN
The mol-ecule of the title compound, C15H15Br2NO3, comprises a fused tricyclic system consisting of two five-membered rings (cyclo-pentane and tetra-hydro-furan) and one six-membered ring (tetra-hydro-pyridinone). Both five-membered rings of the tricyclic system have envelope conformations, and the conformation of the six-membered cycle is inter-mediate between chair and half-chair. In the crystal, the mol-ecules are linked by C-Hâ¯O hydrogen bonds and C-Hâ¯π, C-Brâ¯π and Câ¯O inter-actions into double layers. The layers are connected into a three-dimensional network by van der Waals inter-actions.
RESUMEN
In the title compound, C15H15Br2NO2, two bridged tetra-hydro-furan rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap. In the crystal, the mol-ecules are linked into dimers by pairs of C-Hâ¯O hydrogen bonds, thus generating R 2 2(18) rings. The crystal packing is dominated by Hâ¯H, Brâ¯H, Hâ¯π and Brâ¯π inter-actions. One of the Br atoms is disordered over two sites with occupation ratio of 0.833â (8):0.167â (8).
RESUMEN
The title compound, C15H15Br2NO2, crystallizes with two mol-ecules in the asymmetric unit of the unit cell. In both mol-ecules, the tetra-hydro-furan rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, mol-ecules are linked by weak C-Hâ¯O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals inter-actions. The most important contributions to the surface contacts are from Hâ¯H (44.6%), Brâ¯H/Hâ¯Br (24.1%), Oâ¯H/Hâ¯O (13.5%) and Câ¯H/Hâ¯C (11.2%) inter-actions, as concluded from a Hirshfeld surface analysis.
RESUMEN
The title compound, C24H24N2O5S, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In the central ring systems of both mol-ecules, the tetra-hydro-furan rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In mol-ecules A and B, the nine-membered groups attached to the central ring system are essentially planar (r.m.s. deviations of 0.002 and 0.003â Å, respectively). They form dihedral angles of 64.97â (9) and 56.06â (10)°, respectively, with the phenyl rings. In the crystal, strong inter-molecular O-Hâ¯O hydrogen bonds and weak inter-molecular C-Hâ¯O contacts link the mol-ecules, forming a three-dimensional network. In addition weak π-π stacking inter-actions [centroid-to centroid distance = 3.7124â (13)â Å] between the pyrrolidine rings of the nine-membered groups of A mol-ecules are observed. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that the environments of the two mol-ecules are very similar. The most important contributions for the crystal packing are from Hâ¯H (55.8% for mol-ecule A and 53.5% for mol-ecule B), Oâ¯H/Hâ¯O (24.5% for mol-ecule A and 26.3% for mol-ecule B) and Câ¯H/Hâ¯C (12.6% for mol-ecule A and 15.7% for mol-ecule B) inter-actions.
RESUMEN
In the title compound, C20H19NO5, the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q T = 0.3387â (11)â Å, θ = 49.11â (19)° and φ = 167.3â (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Mol-ecules are connected by inter-molecular C-Hâ¯O hydrogen bonds, C-Hâ¯π inter-actions and π-π stacking inter-actions [centroid-to-centroid distance = 3.9536â (11)â Å, with a slippage of 2.047â Å], forming a three-dimensional network. The most important contributions to the surface contacts are from Hâ¯H (46.3%), Oâ¯H/Hâ¯O (31.5%) and Câ¯H/Hâ¯C (17.3%) inter-actions, as concluded from a Hirshfeld surface analysis.
RESUMEN
In the cation of the title salt, C17H18N3S+·Br-·C3H7NO, the central thia-zolidine ring adopts an envelope conformation with puckering parameters Q(2) = 0.310â (3)â Å and φ(2) = 42.2â (6)°. In the crystal, each cation is connected to two anions by N-H⯠Br hydrogen bonds, forming an R 4 2(8) motif parallel to the (10) plane. van der Waals inter-actions between the cations, anions and N,N-di-methyl-formamide mol-ecules further stabilize the crystal structure in three dimensions. The most important contributions to the surface contacts are from Hâ¯H (55.6%), Câ¯H/Hâ¯C (17.9%) and Brâ¯H/Hâ¯Br (7.0%) inter-actions, as concluded from a Hirshfeld analysis.
RESUMEN
In the title compound, C13H9Cl2N3O2, the 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring form a dihedral angle of 21.16â (14)°. In the crystal, face-to-face π-π stacking inter-actions occur along the a-axis direction between the centroids of the 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring. Furthermore, these mol-ecules show intra-molecular N-Hâ¯Cl and C-Hâ¯O contacts and are linked by inter-molecular N-Hâ¯O and C-Hâ¯Cl hydrogen bonds, forming pairs of hydrogen-bonded mol-ecular layers parallel to (20). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from Hâ¯H (23.0%), Oâ¯H/Hâ¯O (20.1%), Clâ¯H/Hâ¯Cl (19.0%), Câ¯C (11.2%) and Hâ¯C/Câ¯H (8.0%) inter-actions.
RESUMEN
In the title compound, C32H28N2O, the imidazolidine and pyridine rings of the central hexa-hydro-imidazo[1,2-a]pyridine ring system adopt envelope and screw-boat conformations, respectively. The mol-ecule exhibits two weak intra-molecular π-π inter-actions between phenyl rings. In the crystal, mol-ecules are linked via pairs of C-H⯠O hydrogen bonds, forming inversion dimers. The dimers are further linked by pairs of C-Hâ¯π inter-actions, forming infinite chains along the c-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (73.4%), Câ¯H/Hâ¯C (18.8%) and Oâ¯H/Hâ¯O (5.7%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 â¸). Acta Cryst. C71, 9-18] in PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.
RESUMEN
In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004â Å) and makes a dihedral angle of 66.16â (17)° with the benzene ring of the meth-oxy-phenyl group. Two intra-molecular N-Hâ¯O and N-Hâ¯N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C-Hâ¯O hydrogen bonds link the mol-ecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C-Hâ¯π and π-π-stacking inter-actions [centroid-to-centroid distances = 3.631â (2) and 3.631â (2)â Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from Hâ¯H (39.3%), Câ¯H/Hâ¯C (18.0%), Oâ¯H/Hâ¯O (15.6) and Sâ¯H/Hâ¯S (10.2%) inter-actions.
RESUMEN
The mol-ecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluoro-phenyl ring and a 3,4-di-meth-oxy-phenyl ring linked via a prop-2-en-1-one spacer. The mol-ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluoro-phenyl ring are disordered over two orientations, with an occupancy ratio of 0.785â (3):0.215â (3). In the crystal, mol-ecules are linked via pairs of C-Hâ¯O inter-actions with an R 2 2(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10] by a C-Hâ¯π inter-action. The inter-molecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are Hâ¯H (25.0%), followed by Câ¯H/Hâ¯C (20.6%), Oâ¯H/Hâ¯O (15.6%), Clâ¯H/Hâ¯Cl (10.7%), Fâ¯H/Hâ¯F (10.4%), Fâ¯C/Câ¯F (7.2%) and Câ¯C (3.0%).