Two Malaysian infectious bronchitis virus isolates, MH5365/95 and V9/04 were characterized based on sequence and phylogenetic analyses of S1, S2, M, and N genes. Nucleotide sequence alignments revealed many point mutations, short deletions, and insertions in S1 region of both IBV isolates. Phylogenetic analysis of S1 gene and sequences analysis of M gene indicated that MH5365/95 and V9/04 belong to non-Massachusetts strain. However, both isolates share only 77% identity. Analysis based on S1 gene showed that MH5365/95 shared more than 87% identity to several Chinese strains. Meanwhile, V9/04 showed only 67-77% identity to all the previously studied IBV strains included in this study suggesting it is a variant of IBV isolate that is unique to Malaysia. Phylogenetic analysis suggests, although both isolates were isolated 10 years apart from different states in Malaysia, they shared a common origin. Analysis based on S2 and N genes indicated that both strains are highly related to each other, and there are fewer mutations which occurred in the respective genes.
The title chalcones, C31H23NO and C35H23NO, were synthesized via Claisen-Schmidt condensation reactions. Both structures were solved and refined using single-crystal X-ray diffraction data and optimized at the ground state using the density functional theory (DFT) method with the B3LYP/6-311++G(d,p) level. In the crystals, π-π inter-ations and weak C-H⋯O and C-H⋯π inter-actions are observed. The effect of these inter-molecular inter-actions in the solid state can be seen by the difference between the experimental and theoretical optimized geometrical parameters. The structures have also been characterized by UV-Vis spectroscopy. The smallest energy gaps of 2.86 and 2.96 eV enhance the nonlinear responses of such mol-ecular systems. Hirshfeld surface analyses and 2D (two-dimensional) fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that these are the most important contribution to the crystal packing.
The title compounds, C24H18O2 and C24H17FO2, were synthesized using the Claisen-Schmidt condensation method and characterized by UV-Vis spectroscopy. Weak inter-molecular C-H⋯O, C-H⋯π and π-π hydrogen-bonding inter-actions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the mol-ecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO-LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these mol-ecular systems.
The mol-ecular and crystal structure of two new chalcone derivatives, (E)-1-(anthracen-9-yl)-3-[4-(piperidin-1-yl)phen-yl]prop-2-en-1-one, C28H25NO, (I), and (E)-1-(anthracen-9-yl)-3-[4-(di-phenyl-amino)-phen-yl]prop-2-en-1-one, C35H25NO, (II), with the fused-ring system at the same position are described. In the crystals of (I) and (II), the mol-ecules are linked via C-H⋯O hydrogen bonds into inversion dimers, forming R22(22) and R22(14) ring motifs, respectively. Weak inter-molecular C-H⋯π inter-actions further help to stabilize the crystal structure, forming a two-dimensional architecture. The mol-ecular structures are optimized using density functional theory (DFT) at B3LYP/6-311 G++(d,p) level and compared with the experimental results. The smallest HOMO-LUMO energy gaps of (I) (exp . 2.76 eV and DFT 3.40 eV) and (II) (exp . 2.70 eV and DFT 3.28 eV) indicates the suitability of these crystals in optoelectronic applications. All inter-molecular contacts and weaker contributions involved in the supra-molecular stabilization are investigated using Hirshfeld surface analysis. The mol-ecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the mol-ecules.
The title chalcone compounds, C27H18O (I) and C33H20O (II), were synthesized using a Claisen-Schmidt condensation. Both compounds display an s-trans configuration of the enone moiety. The crystal structures feature inter-molecular C-H⋯O and C-H⋯π inter-actions. Quantum chemical analysis of density functional theory (DFT) with a B3LYP/6-311++G(d,p) basis set has been employed to study the structural properties of the compound. The effect of the inter-molecular inter-actions in the solid state are responsible for the differences between the experimental and theoretical optimized geometrical parameters. The small HOMO-LUMO energy gap in (I) (exp : 3.18 eV and DFT: 3.15 eV) and (II) (exp : 2.76 eV and DFT: 2.95 eV) indicates the suitability of these compounds for optoelectronic applications. The inter-molecular contacts and weak contributions to the supra-molecular stabilization are analysed using Hirshfeld surface analysis.
The title compound, C31H20O, was synthesized using a Claisen-Schmidt condensation. The enone group adopts an s-trans conformation and the anthracene ring systems are twisted at angles of 85.21 (19) and 83.98 (19)° from the enone plane. In the crystal, mol-ecules are connected into chains along [100] via weak C-H⋯π inter-actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.
The crystal structures of (E)-1-(anthracen-9-yl)-3-(3H-indol-2-yl)prop-2-en-1-one, C25H17NO, and (E)-1-(anthracen-9-yl)-3-[4-(di-methyl-amino)-naphthalen-1-yl]prop-2-en-1-one, C29H23NO, are reported. In each case the anthracene ring system and pendant ring system are almost perpendicular to each other [dihedral angles = 75.57 (7)° and 70.26 (10)°, respectively]. In the extended structures, weak N-H⋯O, C-H⋯O and C-H⋯π inter-actions influence the centrosymmetric crystal packing. Density functional theory calculations were carried out using a 6-311 G++(d,p) basis set and the calculated structures are in good agreement with the crystal structures. The compounds were also characterized by UV-Vis absorption spectroscopy and the smallest (HOMO-LUMO) energy gaps of 2.89 and 2.54 eV indicate the enhanced non-linear responses (inter-molecular charge transfers) of these systems.
The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitro-phen-yl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodo-phen-yl)prop-2-en-1-one, C23H15IO are reported. A structural comparative study between the two chalcones was performed and some effects on the geometrical parameters, such as planarity and dihedral angles, are described. The mol-ecular geometry was determined by single-crystal X-ray diffraction, and density functional theory (DFT) at B3LYP with the 6-311++G(d,p) basis set was applied to optimize the ground-state geometry. In addition, inter-molecular inter-actions responsible for the crystal packing were analysed. The electronic properties, such as excitation energies and HOMO-LUMO energies were calculated by time-dependent density functional theory (TD-DFT) and the results complement the experimental findings. The mol-ecular electrostatic potential (MEP) was also investigated at the same level of theory in order to identify and qu-antify the possible reactive sites.
The asymmetric unit of the title hydrated salt, C13H11N2 (+)·C7H6NO2 (-)·2H2O, consists of two independent 9-amino-acridinium cations, two 4-amino-benzoate anions and four water mol-ecules. Both 9-amino-acridinium cations are essentially planar, with maximum deviations of 0.034 (1) and 0.025 (2) Å, and are protonated at the pyridine N atoms. The 4-amino-benzoate anions are approximately planar, with dihedral angles of 9.16 (19) and 5.4 (2)° between the benzene ring and the carboxyl-ate group. In the crystal, the two independent anions are connected by N-H⋯O hydrogen bonds, forming a layer parallel to (100). The layers are connected through the cations by N-H⋯N and N-H⋯O hydrogen bonds. The water mol-ecules, which form O-H⋯O hydrogen-bonded chains along the b-axis direction, connect the anions and the cations by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The crystal structure also features π-π inter-actions [centroid-centroid distances = 3.6343 (9)-3.8366 (10) Å] and a C-H⋯π inter-action.
In the title salt, C6H9N2 (+)·C7H5O3 (-), the anion is essentially planar, with a dihedral angle of 2.72 (17)° between the benzene ring and the carboxyl-ate group. In the crystal, the anions are connected by O-H⋯O hydrogen bonds, forming a 41 helical chain along the c axis. The protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds with an R 2 (2)(8) ring motif. The ion pairs are further connected via another N-H⋯O hydrogen bond, resulting in a three-dimensional network.
In the 3-hy-droxy-picolinate anion of the title salt, C6H9N2 (+)·C6H4NO3 (-), an intra-molecular O-H⋯O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar, with a dihedral angle of 9.55 (9)° between the pyridine ring and the carboxyl-ate group. In the crystal, the cations and anions are linked via N-H⋯O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 (2)(8) and R 4 (2)(8) ring motifs. The crystal structure also features N-H⋯N and weak C-H⋯π inter-actions.
The 4-methyl-benzoic acid mol-ecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carb-oxy-lic acid group and the benzene ring. In the triazine mol-ecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base mol-ecules are linked via N-H⋯O and O-H⋯N hydrogen bonds with an R 2 (2)(8) motif, and the acid-base pairs are further connected via N-H⋯N hydrogen bonds with R 2 (2)(8) motifs, forming a supra-molecular ribbon along [101]. Between the tapes, a weak C-H⋯π inter-action is observed.
The asymmetric unit of the title salt, C10H11N2 (+)·C4H5O4 (-), consists of two independent 5-amino-6-methyl-quinolin-1-ium cations and two 3-carb-oxy-propano-ate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026 (3) and 0.016 (2) Å. In the crystal, the cations and anions are linked via N-H⋯O and O-H⋯O hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C-H⋯O hydrogen bonds and π-π stacking inter-actions, with centroid-to-centroid distances of 3.7283 (15) and 3.8467 (15) Å, are observed. The crystal structure also features weak C-H⋯O hydrogen bonds between the layers.
In the 5-chloro-salicylate anion of the title salt, C5H6BrN2 (+)·C7H4ClO3 (-), an intra-molecular O-H⋯O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar with a dihedral angle of 1.3 (5)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms via a pair of N-H⋯O hydrogen bonds, forming an R 2 (2)(8) ring motif. The crystal structure also features N-H⋯O and weak C-H⋯O inter-actions, resulting in a layer parallel to the (10-1) plane.
In the title compound, C(10)H(11)N(5)O, the triazine ring forms a dihedral angle of 10.37 (4)° with the benzene ring. In the crystal, adjacent mol-ecules are linked by a pair of N-H⋯N hydrogen bonds, forming an inversion dimer with an R(2) (2)(8) ring motif. The dimers are further connected via N-H⋯O and N-H⋯N hydrogen bonds, resulting in a three-dimensional network.
The asymmetric unit of the title compound, 2C(10)H(11)N(5)O·C(6)H(10)O(4), consists of a 2,4-diamino-6-(4-meth-oxy-phen-yl)-1,3,5-triazine mol-ecule and one-half mol-ecule of adipic acid which lies about an inversion center. The triazine ring makes a dihedral angle of 12.89 (4)° with the adjacent benzene ring. In the crystal, the components are linked by N-H⋯O and O-H⋯N hydrogen bonds, thus generating a centrosymmetric 2 + 1 unit of triazine and adipic acid mol-ecules with R(2) (2)(8) motifs. The triazine mol-ecules are connected to each other by N-H⋯N hydrogen bonds, forming an R(2) (2)(8) motif and a supra-molecular ribbon along the c axis. The 2 + 1 units and the supra-molecular ribbons are further inter-linked by weak N-H⋯O, C-H⋯O and C-H⋯π inter-actions, resulting in a three-dimensional network.
The asymmetric unit of the title compound, 2C5H6ClN3O·C4H6O4, consists of one 4-chloro-6-meth-oxy-pyrimidin-2-amine mol-ecule and one half-mol-ecule of succinic acid which lies about an inversion centre. In the crystal, the acid and base mol-ecules are linked through N-H⋯O and O-H⋯N hydrogen bonds, forming a tape along [1-10] in which R2(2)(8) and R4(2)(8) hydrogen-bond motifs are observed. The tapes are further inter-linked through a pair of C-H⋯O hydrogen bonds into a sheet parallel to (11-2).
In the title salt, 2C4H6ClN4(+)·C4H2O4(2-), the complete fumarate dianion is generated by crystallographic inversion symmetry. The cation is essentially planar, with a maximum deviation of 0.018 (1) Å. In the anion, the carboxyl-ate group is twisted slightly away from the attached plane, the dihedral angle between the carboxyl-ate and (E)-but-2-ene planes being 12.78 (13)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R2(2)(8) ring motif. In addition, another type of R2(2)(8) motif is formed by centrosymmetrically related pyrimidinium cations via N-H⋯N hydrogen bonds. These two combined motifs form a heterotetra-mer. The crystal structure is further stabilized by stong N-H⋯O, N-H⋯Cl and weak C-H⋯O hydrogen bonds, resulting a three-dimensional network.