Synthesis,Characterization, and Crystal Structure of 3,3,6,6-Tetramethyl-9-(4-Methoxyphenyl)-10-(4-Chlorophenyl)-1,8-Dioxodecahydroacridine Dimethyl Sulfoxide

Crystallography Reports - By following one-pot synthesis, an acridinediones derivative compound 3,3,6,6-tetramethyl-9-(4-methoxyphenyl)-10-(4-chlorophenyl)-1,8-dioxodecahydroacridine dimethyl...     

9-(2-Methylphenyl)-3,4,5,6,9,10-hexa- hydroxanthene-1,8(2H,7H)-dione

Several 9-(2-R phenyl)xanthenediones have been synthesized and the x-ray diffraction structure for the 2-methylphenyl derivative (4b) has been determined. This compound crystallizes in the monoclinic system, space group P2₁/n, with a = 11.729 (3), b = 9.674 (3), c = 14.628 (4) Å, and = 106.30°. It presents a partially hydrogenated xanthene system in distorted boat conformation for the heterocyclic central ring, and an almost ideal envelope conformation for the outer rings. The aromatic substituent at the ninth position is at 84° in angle with the xanthene system.     

Structure of 10-pheny1-1,2,3,4,5,6,7,8,9,10-decahydroacridin-4,6-dione (C19H19NO2)

The title compound crystallizes in the triclinic space group P¯1 with unit cell parametersa=8.1954(13),b=9.8624(11),c=10.1916(12) Å,=66.138(9),=89.375(12),v= 87.320(12)°,V=752 ų,T=296K andD _x =1.29g/cm³,Dm=1.30 g/cm³ forZ=2. Least-squares refinement based on 2046 observed reflections with intensityI>3 (I) in the range 1<<25° converged atR=0.067 (Rw=0.077). The six-membered rings I and III are in halfchair conformation. The phenyl ring is perpendicular to the acridine nucleus ring. During the crystallization of the title compound it was observed to fluoresce well as laser dyes in alcohol solvents. Therefore the compound was investigated for its lasing properties. The efficiency was comparable to that of other well-known dyes such as coumarins. The packing of the molecules in the unit cell is stabilized by van der Waals contacts.     

The Crystal and Molecular Structure of 1,8-Dioxo-9- (o-nitrophenyl)-1,2,3,4,5,6,7,8-octahydroxanthene

The crystal structure of the title compound is described. The compound crystallizes in monoclinic space group P21/a with Z=4. The unit cell dimensions are a = 10.809(2), b = 9.998(2) and c = 14.855(3) Å, V = 1592(1) ų, D_cal = 1.399 g/cm³. The central ring of the octahydroxanthene moiety is slightly folded and the two outer rings are in sofa conformations. Due to the p-conjugation there is an electron delocalized stretch. The phenyl ring of the 2-nitrophenyl substituent is perpendicular to the octahydroxanthene ring system.     

Crystal Structure of 3-[1-(4-Methylphenyl)-9,10-dihydro-4-azaphenanthren-3-yl]benzo[f]coumarin

Crystallography Reports - The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The structure was solved by direct method and refined to a final...     

Microwave Assisted Synthesis and Crystal Structure of 3,3,6,6-Tetramethyl-9-(phenyl)-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthene

Abstract  The title compound (C₂₃H₂₆O₃, M _r  = 350.44) has been synthesized under microwave irradiation. Its structure was characterized by IR, ¹H NMR spectroscopy and single-crystal X-ray diffraction. The title crystal is in the monoclinic system, space group C with cell dimensions of a = 6.0500(12) ?, b = 19.693(4) ?, c = 16.386(3) ?, β = 97.85(3)o, V = 1,934.0(7) ?³, Z = 4, D _c  = 1.204 g/cm³, λ = 0.71073 ?, μ = 0.08 mm⁻¹, F ₍₀₀₀₎ = 752, the final R = 0.065 and wR = 0.165 for 1,992 observed reflections with I > 2σ(I). In the molecular structure, the pyran ring is of boat conformation, and the two-six-membered rings fused with it adopt envelope conformations. Index Abstract  The title compound (C₂₃H₂₆O₃, M _r  = 350.44) has been synthesized under microwave irradiation. Its structure was characterized by IR, ¹H NMR spectroscopy and single-crystal X-ray diffraction. The title crystal is in the monoclinic system, space group P2₁/C with cell dimensions of a = 6.0500(12) ?, b = 19.693(4) ?, c = 16.386(3) ?, β = 97.85(3)o, V = 1934.0(7) ?³, Z = 4, D _c  = 1.204 g/cm³, λ = 0.71073 ?, μ = 0.08 mm^–1, F ₍₀₀₀₎  = 752, the final R = 0.065 and wR = 0.165 for 1,992 observed reflections with I > 2σ(I). In the molecular structure, the pyran ring is of boat conformation, and the two six-membered rings fused with it adopt envelope conformations.      

Inclusion Compounds of the Host 9-(4-Methylphenyl)-9<Emphasis Type="Italic">H</Emphasis>-xanthen-9-ol with a Series of Organic Guests

Abstract  The host 9-(4-methylphenyl)-9H-xanthen-9-ol (H) forms inclusion compounds with the guests cyclohexane (H · ?CHEX), benzene (H · ?BENZ), 1,4-dioxane (H · ?DIOX), cyclohexanone (H · CYONE), N,N-dimethylformamide (H · DMF) and N,N-dimethylacetamide (H · DMA). For those guest molecules possessing electron acceptor atoms/functionalities hydrogen bonding with the host is the prominent mode of interaction and presents itself in the form of (Host)–OH···O(Guest) linkages. The cyclohexane and benzene guests however, occupy voids created by neighbouring host molecules which form hydrogen bonded dimers of the form (Host)–OH···O(Host). The structures of the inclusion compounds were investigated and their thermal stabilities determined. Selectivity experiments were also conducted. Graphical Abstract  The host 9-(4-methylphenyl)-9H-xanthen-9-ol (H) forms inclusion compounds with the guests cyclohexane (H · ?CHEX), benzene (H · ?BENZ), 1,4-dioxane (H · ?DIOX), cyclohexanone (H · CYONE), N,N-dimethylformamide (H · DMF) and N,N-dimethylacetamide (H · DMA). Crystal structures and thermal stabilities were determined. The host selectivity was also investigated.      

The Crystal and Molecular Structure of 9-(3-Pentyl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H) -acridine-dione

The crystal structure of the title compound is described. The structure has two molecules in the asymmetric unit and it crystallizes in the orthorhombic space group Pca21 with Z = 8. The unit cell dimensions are a = 14.574(2), b = 8.924(1) and c = 24.704(10) Å, V = 3212.7(14) ų, D_calc = 1.188 gcm^-3. All the rings of the molecule A adopt sofa conformation. One of the outer rings of molecule B adopts distorted sofa while the other two rings adopt sofa conformation.     

Spectroscopic Studies and Crystal Structure of 1-(Morpholino (Phenyl) Methyl) Pyrrolidine-2,5-Dione

Abstract  

A new mannich base 1-(morpholino(phenyl)methyl)pyrrolidine-2,5-dione formed by the direct condensation of morpholine, succinimide and benzaldehyde has been synthesized. The structure of this mannich base has been elucidated on the basis of micro elemental analysis, IR, ¹H NMR, ¹³C NMR, UV–Visible Techniques and Mass. The crystal structure of the title compound C₁₅ H₁₈ N₂ O₃ was determined. It crystallizes in the triclinic system, space group P − 1, with a = 8.8122(13) ?, b = 9.2794(14) ?, c = 9.814 (3) ?, α = 107.154(9)°, β = 97.936(9)°, γ = 110.197(7)°,V = 693.4(2) ?³, D _x  = 1.314 Mg/m³. The structure was solved by the full-matrix least squares on F² and had a refined R value of 0.0486 for 8567 observed reflections. The six membered heterocyclic ring of the morpholino moiety adopts a chair conformation. The crystal structure is stabilized by weak intermolecular C–H···O interactions that link the molecules into inversion dimers.     

Crystal Structure of 1,5-Dimethyl-4-(2-oxo-1,2-diphenyl-ethylidene amino)-2-phenyl-1,2-dihydro-pyrazol-3-one

Crystallography Reports - The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The structure was solved by direct method and refined by full-matrix...     

Synthesis and Crystal Structure of 1-(3-Amino-4-Morpholino-1H-Indazole-1-Carbonyl)-N-(4-Methoxyphenyl)Cyclopropane-1-Carboxamide,a Molecule with Antiproliferative Activity

Crystallography Reports - Compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-methoxyphenyl)cyclopropane-1-carboxamide (C22H23N5O3, Mr = 870.96) was synthesized by condensation of...     

Crystal and Molecular Structure of 9-Methyl-3,4,6,7,910-hexahydro-2,2,8,8-tetramethyl 1,8-(2H,5H)- acridine-dione

The crystal structure of the title compound was determined from X-ray diffraction data using direct methods. The crystals are tetragonal, a = b = 17.618 (1) A, c = 10.121(2) A, Z = 8, V = 3141.5(7) A³, space group P4(2)/n. The structure was refined by full-matrix least-squares to a final R value of 0.052. The central dihydropyridine ring is nearly planar while the outer two rings adopt half chair conformation.     

Polymorphisms of 4,5-Bis(4-Methoxyphenyl)-2-(3-Nitrophenyl)-1H-Imidazole as Studied by Solid State NMR

Abstract

Solid state NMR measurements are carried out for polymorphs and inclusion complexes of 4,5-bis(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazole. Observed ¹³C and ¹⁵N chemical shifts are characteristic of each polymorph A, B, C and D. In addition, ¹⁵N chemical shift was a good index for understanding hydrogen bond. VT measurements revealed that B transforms to C between 93 and 113°C. From PSTMAS and ¹H solid echo measurements for AcOET inclusion complex, host molecules have almost same structure as B and guest molecules have the highest mobility of all inclusion complexes.     

Synthesis,Characterization, Crystal and Molecular Structure Analysis of 2,6-Dimethyl-3-acetyl-5-carbomethoxy-4-(3-nitrophenyl)-1,4-dihydropyridine

Abstract  A novel unsymmetrical dihydropyridine, possessing carboxymethyl and carbomethoxy groups at C(3) and C(5), respectively, has been produced using a modified Hantzsch synthesis, under solvent free conditions, in a domestic microwave oven. The product obtained was characterized by spectroscopic techniques and finally confirmed by X-ray diffraction studies. The title compound C₁₇H₁₈N₂O₅ crystallizes in the monoclinic system in the space group P2₁/c with cell parameters a = 12.860(2) ?, b = 7.4950(6) ?, c = 16.734(3) ?, β = 94.436(3)°, Z = 4 and V = 1608.1(4) ?³. The 1,4-dihydropyridine ring in the structure is in a flattened boat conformation. The molecule possesses a chiral center at C4. The 3-nitrophenyl ring is nearly orthogonal to the 1,4-dihydropyridine ring. The carbonyl groups at C3 and C5 are oriented in −antiperiplanar and +synperiplanar conformations, respectively. The structure exhibits both inter and intramolecular hydrogen bonds of the type N–H···O and C–H···O. Index Abstract  A novel unsymmetrical dihydropyridine, possessing carboxymethyl and carbomethoxy groups at C(3) and C(5) respectively, has been produced using a modified Hantzsch synthesis, under solvent free conditions, in a domestic microwave oven. The product obtained was characterized by spectroscipic techniques and finally confirmed by X-ray diffraction studies. The title compound C₁₇H₁₈N₂O₅ crystallizes in the monoclinic system in the space group P2_1/c with cell parameters a  =  12.860(2) ?, b  =  7.4950(6) ?, c  =  16.734(3) ?, β = 94.436(3)°, Z = 4 and V = 1608.1(4) ?³. The 1,4-dihydropyridine ring in the structure is in a flattened boat conformation. The molecule possesses a chiral center at C(4). The 3-nitrophenyl ring is nearly orthogonal to the 1,4-dihydropyridine ring. The carbonyl groups at C(3) and C(5) are oriented in −antiperiplanar and +synperiplanar conformations respectively. The structure exhibits both inter and intramolecular hydrogen bonds of the type N–H···O and C–H···O.

Synthesis and characterization of 9-(4-nitrophenyl)3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H) acridinedione and its methoxyphenyl derivative

9-(4-Nitrophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H) acridinedione (NTHA) crystallizes in orthorhombic space group P2₁2₁2₁ with a = 5.9716(1) Å, b = 18.0476(3) Å, c = 19.2445(2) Å, V = 2074.04(5) ų, Z = 4, D_cal = 1.263 Mg m^?3 and R = 0.0521 (wR = 0.1326) for 4078 observed reflections. 9-(4-Nitrophenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H) acridinedione NMTHA, crystallizes in monoclinic space group P2₁/c with a = 15.669(5) Å, b = 10.652(4) Å, c = 18.337(6) Å, β = 108.25(1)^°, V = 2906.66(2) ų, Z = 4, D_cal = 1.245 Mg m^?3 and R = 0.0725 (wR = 0.1847) for 5105 observed reflections. The experimental values are compared with the theoretical values calculated based on the semiemperical methods. The structures are stabilized by N–H?sO and C–H?sO types of intermolecular interactions in addition to van der Waals forces.