RESUMEN
The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C21H23F2NO4), (I), crystallizes in the monoclinic space group C2/c with Z = 8, while isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxyl-ate, (C23H27F2NO4), (II) and tert-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C24H29F2NO4), (III) crystallize in the ortho-rhom-bic space group Pbca with Z = 8. In the crystal structure of (I), mol-ecules are linked by N-Hâ¯O and C-Hâ¯O inter-actions, forming a tri-periodic network, while mol-ecules of (II) and (III) are linked by N-Hâ¯O, C-Hâ¯F and C-Hâ¯π inter-actions, forming layers parallel to (002). The cohesion of the mol-ecular packing is ensured by van der Waals forces between these layers. In (I), the atoms of the 4-di-fluoro-meth-oxy-phenyl group are disordered over two sets of sites in a 0.647â (3): 0.353â (3) ratio. In (III), the atoms of the dimethyl group attached to the cyclo-hexane ring, and the two carbon atoms of the cyclo-hexane ring are disordered over two sets of sites in a 0.646â (3):0.354â (3) ratio.
RESUMEN
In the title compounds, N,N-di-methyl-acetamide-1-(dimethyl-λ4-aza-nyl-idene)ethan-1-ol tribromide (1/1), C4H9NO·C4H10NO+·Br3 - or [(C4H9NO)·(C4H10NO)](Br3), (I), N,N-di-methyl-acetamide-1-(dimethyl-λ4-aza-nyl-idene)ethan-1-ol di-bromido-iodate (1/1), C4H9NO·C4H10NO+·Br2I- or [(C4H9NO)·(C4H10NO)](Br2I), (II), and N,N-di-methyl-acetamide-1-(dimethyl-λ4-aza-nyl-idene)ethan-1-ol di-chlorido-iodate (1/1), C4H9NO·C4H10NO+·Cl2I- or [(C4H9NO)·(C4H10NO)]·(Cl2I), (III), all the anions are almost linear in geometry and all the cations, except for the methyl H atoms, are essentially planar. In the crystal structure of (I), the cations are linked by pairs of C-Hâ¯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. These dimers also exhibit O-Hâ¯O hydrogen bonding. Dimerized cation pairs and anions are arranged in columns along the a axis. In the crystal of (II), the cations are linked by pairs of O-Hâ¯O and C-Hâ¯O hydrogen bonds, forming an R 4 4(14) ring motif. These groups of cations and the anions form individual columns along the a axis and jointly reside in planes roughly parallel to (011). In the crystal of (III), cations and anions also form columns parallel to the a axis, resulting in layers parallel to the (020) plane. Furthermore, the crystal structures of (I), (II) and (III) are consolidated by strong halogen (Br and/or I and/or Cl)â¯H and weak van der Waals inter-actions. In addition to the structural evaluation, a Hirshfeld surface analysis was carried out.
RESUMEN
The 1,4-di-hydro-pyridine ring of the title compound, C24H29F2NO4, adopts a distorted boat conformation, while the cyclo-hexene ring is in an almost twist-boat conformation. In the crystal, N-Hâ¯O and C-Hâ¯O hydrogen bonds as well as C-Hâ¯π inter-actions connect mol-ecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C-Hâ¯F inter-actions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from Hâ¯H (54.1%), Fâ¯H/Hâ¯F (16.9%), Oâ¯H/Hâ¯O (15.4%) and Câ¯H/Hâ¯C (12.6%) contacts.
RESUMEN
The crystal structures and Hirshfeld surface analyses of four similar azo compounds are reported. (E)-1-[1-(4-tert-Butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-phenyl-diazene, C18H18Cl2N2, (I), and (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-methyl-phen-yl)diazene, C19H20Cl2N2, (II), crystallize in the monoclinic space group C2/c with Z = 8, and (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-meth-oxy-phen-yl)diazene, C19H20Cl2N2O, (III), in the monoclinic space group P21/c with Z = 4. (E)-1-[1-(4-tert-Butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(3-methyl-phen-yl)diazene, C19H20Cl2N2, (IV), crystallizes in the triclinic space group P with Z = 4 and comprises two mol-ecules (A and B) in the asymmetric unit. In the crystal structures of (I) and (II), mol-ecules are linked by C-Hâ¯π and C-Clâ¯π inter-actions, forming layers parallel to (02), while mol-ecules of (III) are linked by C-Hâ¯O contacts, C-Hâ¯π and C-Clâ¯π inter-actions forming layers parallel to (02). The stability of the mol-ecular packing is ensured by van der Waals forces between these layers. In the crystal structure of (IV), mol-ecules are linked by C-Hâ¯π and C-Clâ¯π inter-actions, forming a tri-periodic network.
RESUMEN
In the polymeric title compound, {[Na(C10H9N4O4S)(H2O)3]·2H2O} n , sixfold coordinated Na+ cations are linked into a chain parallel to [010] by sharing common water mol-ecules. Next to the four bridging water mol-ecules, each Na+ cation of the chain is bonded to the O atom of a terminal water mol-ecule and an O atom of the SO3 - group of the sulfonate anion. Classical O-Hâ¯O, O-Hâ¯N and N-Hâ¯O hydrogen bonds and additional π-π inter-actions connect these chains into a three-dimensional network.
RESUMEN
In the title compound, C23H17N3O9S2, C-Hâ¯O hydrogen bonds link adjacent mol-ecules in a three-dimensional network, while π-π stacking inter-actions, with centroid-centroid distances of 3.8745â (9)â Å, between the furan and an arene ring of one of the two (3-nitro-phen-yl)sulfonyl groups, result in chains parallel to the a axis. The Hirshfeld surface analysis indicates that Oâ¯H/Hâ¯O (40.1%), Hâ¯H (27.5%) and Câ¯H/Hâ¯C (12.4%) inter-actions are the most significant contributors to the crystal packing.
RESUMEN
The title compound, C20H21F3N2O4, features a main twelve-membered difuryl ring with which the furan rings make dihedral angles of 76.14â (5) and 33.81â (5)°. The dihedral angle between the furan rings is 42.55â (7)°. The six-membered nitro-gen heterocycle has a twist-boat conformation. In the crystal, pairs of mol-ecules are connected by inter-molecular C-Hâ¯O inter-actions, generating an R 2 2(14) ring motif. These pairs of mol-ecules form zigzag chains along the a-axis direction by means of C-Hâ¯F inter-actions. Furthermore, C-Hâ¯π and C-Fâ¯π inter-actions link the mol-ecules into chains along the b-axis direction, forming sheets parallel to the (001) plane. These sheets are also connected by van der Waals inter-actions.
RESUMEN
In the title compound, C23H25F4NO3, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation, while the cyclo-hexene ring is almost showing a half-chair conformation. In the crystal, inter-molecular N-Hâ¯O hydrogen bonds connect the mol-ecules into chains with graph-set motif C(6) parallel to the a-axis. These chains are linked together by C-Hâ¯O and C-Hâ¯F inter-actions, forming a three-dimensional network. In addition, C-Hâ¯π inter-actions link the mol-ecules into layers parallel to the (100) plane. A Hirshfeld surface analysis was performed to further investigate the inter-molecular inter-actions.
RESUMEN
In the title compound, C24H29F2NO4, which crystallizes in the ortho-rhom-bic Pca21 space group with Z = 4, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation, while the cyclo-hexene ring is in a distorted half-chair conformation. In the crystal, the mol-ecules are linked by N-Hâ¯O and C-Hâ¯O inter-actions, forming supra-molecular chains parallel to the a axis. These chains pack with C-Hâ¯π inter-actions between them, forming layers parallel to the (010) plane. The cohesion of the crystal structure is ensured by van der Waals inter-actions between these layers. Hirshfeld surface analysis shows the major contributions to the crystal packing are from Hâ¯H (56.9%), Fâ¯H/Hâ¯F (15.7%), Oâ¯H/Hâ¯O (13.7%) and Câ¯H/Hâ¯C (9.5%) contacts.
RESUMEN
In the title compound, C18H16ClNO2S, the thia-zole ring subtends dihedral angles of 13.12â (14) and 43.79â (14) ° with the attached chloro-phenyl and phenyl rings, respectively. In the crystal, C-Hâ¯π inter-actions link the mol-ecules, forming a three-dimensional network. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from Hâ¯H (39.2%), Hâ¯C/Câ¯H (25.2%), Clâ¯H/Hâ¯Cl (11.4%) and Oâ¯H/Hâ¯O (8.0%) contacts.
RESUMEN
The title compound, C29H33NO3, crystallizes with three mol-ecules (A, B and C) in the asymmetric unit. They differ in the twist of the phenyl and benzene rings of the 1,1'-biphenyl ring with respect to the plane of the 1,4-di-hydro-pyridine ring. In all three mol-ecules, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation. The cyclo-hexene ring has an envelope conformation in mol-ecules A and B, while it exhibits a distorted half-chair conformation for both the major and minor components in the disordered mol-ecule C. In the crystal, mol-ecules are linked by C-Hâ¯O and N-Hâ¯O hydrogen bonds, forming layers parallel to (100) defining R 1 4(6) and C(7) graph-set motifs. Additional C-Hâ¯π inter-actions consolidate the layered structure. Between the layers, van der Waals inter-actions stabilize the packing, as revealed by Hirshfeld surface analysis. The greatest contributions to the crystal packing are from Hâ¯H (69.6% in A, 69.9% in B, 70.1% in C), Câ¯H/Hâ¯C (20.3% in A, 20.6% in B, 20.3% in C) and Oâ¯H/Hâ¯O (8.6% in A, 8.6% in B, 8.4% in C) inter-actions.
RESUMEN
The mol-ecule of the title compound, C14H8Br3N3O2, consists of three almost planar groups: the central di-bromo-ethenyldiazene fragment and two attached aromatic rings. The mean planes of these rings form dihedral angles with the plane of the central fragment of 26.35â (15) and 72.57â (14)° for bromine- and nitro-substituted rings, respectively. In the crystal, C-Hâ¯Br inter-actions connect mol-ecules, generating zigzag C(8) chains along the [100] direction. These chains are linked by C-Brâ¯π inter-actions into layers parallel to (001). van der Waals inter-actions between the layers aid in the cohesion of the crystal packing. The most substantial contributions to crystal packing, according to a Hirshfeld surface analysis, are from Brâ¯H/Hâ¯Br (20.9%), Câ¯H/Hâ¯C (15.2%), Oâ¯H/Hâ¯O (12.6%) and Hâ¯H (11.7%) contacts.
RESUMEN
The title compound, C20H24BrNO2, is chiral at the carbon atoms on either side of the oxygen atom of the oxazolidine ring and crystallizes as a racemate. The 1,3-oxazolidine ring adopts an envelope conformation with the N atom in an endo position. The mean plane of the oxazolidine ring makes dihedral angles of 77.74â (10) and 45.50â (11)°, respectively, with the 4-bromo-phenol and 1,3,5-tri-methyl-benzene rings. In the crystal, adjacent mol-ecules are connected via C-Hâ¯O hydrogen bonds and C-Hâ¯π inter-actions into layers parallel to the (200) plane. The packing is strengthened by van der Waals inter-actions between parallel mol-ecular layers. A Hirshfeld surface analysis shows that Hâ¯H (58.2%), Câ¯H/Hâ¯C (18.9%), and Brâ¯H/Hâ¯Br (11.5%) inter-actions are the most abundant in the crystal packing.
RESUMEN
2,2'-[(1E,2E)-hydrazine-1,2-diylidenedi(1E)eth-1-yl-1-ylidene]diphenol and its dimeric, binuclear Ni(II), Pd(II) and Pt(II) metal complexes were synthesized. Hydrazine derivative and its complexes were characterized by elemental analyses, LC-MS, IR, electronic spectra, (1)H and (13)C NMR spectra, conductivity and magnetic measurements. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The antibacterial activities of synthesized compounds were studied against some Gram-positive and Gram-negative bacteria by using the microdilution and disk diffusion method. As the antibacterial activity results evidently show, the compound possessed a broad spectrum of activity against the tested bacteria.
Asunto(s)
Hidrazinas/química , Níquel/química , Compuestos Organoplatinos/química , Paladio/química , Fenoles/química , Platino (Metal)/química , Antiinfecciosos/química , Carbono/química , Cromatografía Liquida , Cristalografía por Rayos X , Bacterias Gramnegativas/efectos de los fármacos , Bacterias Grampositivas/efectos de los fármacos , Hidrógeno/química , Espectroscopía de Resonancia Magnética , Magnetismo , Espectrometría de Masas , Pruebas de Sensibilidad Microbiana , Espectrofotometría Infrarroja , VibraciónRESUMEN
The title compound, C20H17F3N2O4, named tasquinimod, is a second-generation oral quinoline-3-carboxamide analogue, which is currently in phase III clinical trials for the treatment of metastatic prostate cancer. The quinoline unit is almost planar (r.m.s. deviation of fitted atoms = 0.0075â Å). The carboxamide side chain, substituted at position 3, is tilted by 88.07â (7)° to the quinoline plane. Both the methyl and carbonyl groups of this carboxamide side chain are in a syn conformation. The 4-(tri-fluoro-meth-yl)phenyl plane is inclined at 50.62â (17)° to the plane of the carboxamide side chain, and at 87.14â (4)° to the plane of the quinoline ring system. The 4-hy-droxy H atom acts as a double proton donor in an intra-molecular hydrogen bond to the 5-position meth-oxy O atom and in an inter-molecular contact to the 2-oxo group, generating a chain along [010] in the crystal structure.
RESUMEN
In the title salt {systematic name: 4-diphenyl-methyl-1-[(E)-3-phenyl-prop-2-en-1-yl]piperazin-1-ium (2Z)-3-carb-oxy-prop-2-enoate}, C26H29N2(+)·C4H3O4(-), the piperazine ring in the cation adopts a distorted chair conformation and contains a positively charged N atom with quaternary character. The dihedral angle between the mean planes of the phenyl rings of the diphenyl-methyl group is 74.2â (7)° and those between these rings and the phenyl ring of the 3-phenyl-prop-2-en-1-yl group are 12.7â (9) and 80.6â (8)°. In the crystal, N-Hâ¯O and O-Hâ¯O hydrogen bonds form chains along [001]. Weak C-Hâ¯O inter-actions connect parallel chains along [010], forming layers perpendicular to the a-axis direction.
RESUMEN
The asymmetric unit of the title compound, C13H11N3O5S, contains two independent mol-ecules, which are linked by a pair of inter-molecular N-Hâ¯S hydrogen bonds, forming an R2(2)(8) ring motif. The central thio-urea core forms dihedral angles of 3.02â (12) and 14.00â (10)° with the essentially planar furoyl groups [maximum deviations = 0.030â (2) and 0.057â (2)â Å] in the two mol-ecules and dihedral angles of 2.43â (13) and 8.03â (12)° with the benzene rings. The dihedral angles between the furoyl and benzene rings in the two mol-ecules are 3.97â (10) and 5.98â (9)°. The trans-cis geometry of the thio-urea group is stabilized by three intra-molecular N-Hâ¯O hydrogen bonds involving carbonyl and meth-oxy O atoms with the H atom of the cis-thio-amide group and between furan O atom and the other thio-amide H atom. There is also a weak intra-molecular C-Hâ¯S inter-action in each mol-ecule.
RESUMEN
In the title compound, C(10)H(10)O(2), all the non-H atoms except the methyl C atoms lie on a crystallographic mirror plane. In the crystal, C-Hâ¯O hydrogen bonds link the mol-ecules into zigzag chains running parallel to [100]. Weak π-π stacking inter-actions between the benzene rings [centroid-centroid distance = 3.9817â (5)â Å] link the chains in the [010] direction.
RESUMEN
In the title compound, C(11)H(13)N(3)O, the phenyl ring is disordered over two sites, with occupancy factors in a 0.520â (17):0.480â (17) ratio. The dihedral angle between the ring planes of the major and minor components of the disordered ring is 12.9â (2)°. In the crystal, mol-ecules are linked by N-Hâ¯O hydrogen bonds, forming R(2) (2)(8) ring motifs. C-Hâ¯O, C-Hâ¯N and C-Hâ¯π inter-actions also occur.
RESUMEN
The title compound, C9H7N3OS3·0.5H2O, crystallizes with two independent but similar mol-ecules in the asymmetric unit, both of which are linked by a water mol-ecule through O-Hâ¯N hydrogen bonds. In addition the water O atom is further linked by N-Hâ¯O hydrogen bonds to two additional main mol-ecules, forming a tetra-meric unit. These tetra-meric units then form infinite ribbons parallel to the ac plane.The dihedral angle between the thio-phenoyl and thia-zolyl rings is 12.15â (10) and 21.69â (11)° in mol-ecules A and B, respectively. The central thio-urea core makes dihedral angles of 5.77â (11) and 8.61â (9)°, respectively, with the thio--phen-oyl and thia-zolyl rings in mol-ecule A and 8.41â (10) and 13.43â (12)° in mol-ecule B. Each mol-ecule adopts a trans-cis geometry with respect to the position of thio-phenoyl and thia-zole groups relative to the S atom across the thio-urea C-N bonds. This geometry is stabilized by intra-molecular N-Hâ¯O hydrogen bonds.