Crystal and molecular structure of 1‐allyl‐5‐(4‐methylbenzoyl)‐4‐(4‐methylphenyl)pyrimidine‐2(1H)‐thione

The crystal structure of 1‐allyl‐5‐(4‐methylbenzoyl)‐4‐(4‐methylphenyl)pyrimidine‐2(1H)‐thione (C₂₂H₂₀N₂OS) has been determined from three dimensional single crystal X‐ray diffraction data. The title compound crystallizes in the monoclinic space group P 2₁/c, with a = 10.6674(13), b = 10.1077(7), c = 17.9467(19) Å, β = 98.460(9)°, V = 1914.0(3) ų, D_calc = 1.251 g cm^–3, Z = 4. In the title compound, the allyl group shows positional disorder. Molecules are linked by C‐H···O, C‐H···N and C‐H···S intermolecular interactions forming two‐dimensional network. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal and molecular structure of 2,6‐bis(4‐chlorophenyl)‐3‐phenylpiperidin‐4‐one

The crystal structure of the title compound is described. The chemical formula of the compound is C₂₃H₁₉Cl₂NO. The compound is found to crystallize in monoclinic system with space group P2₁/c, Z = 4. The unit cell dimensions are a = 15.137(3) Å, b = 8.9171(18) Å, c = 14.779(3) Å, β = 91.461(4)° and V = 1994.2(7) ų, D_calc = 1.320 gcm^‐3. The final R factor is 4.4%. The central piperidone ring of the molecule adopts a slightly distorted chair conformation, the mean torsion angle being 52.3°; the phenyl rings are planar. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal and molecular structure of trans‐(±)‐3‐acetoxy‐2‐(4‐methoxyphenyl)‐4‐oxo‐2,3,4,5‐tetrahydro‐1,5‐benzothiazepine‐1‐oxide

The title compound is a structurally related isomer of diltiazem, a well known drug. This compound (C₁₈H₁₇NO₅S) crystallizes in the space group P2₁/n with a = 13.803(4), b = 7.704(3), c = 16.093(3) Å, β = 105.37(2)º, Z = 4, V = 1650.1(9) ų. The least‐squares refinement gave residual index R = 0.067 for 2831 observed reflections. The distorted seven‐membered ring in the molecule shows twist‐boat conformation. Hydrogen bonds in which the amide group at one molecule and a carbonyl group in the adjacent molecule are involved to form centrosymmetric dimers in the crystal. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal structure of 4‐(1‐methyl‐1‐mesitylcyclobutane‐3‐yl)‐2‐aminothiazole

The crystal structure of 4‐(1‐methyl‐1‐mesitylcyclobutane‐3‐yl)‐2‐aminothiazole (C₁₇H₂₂N₂S₁) has been determined by X‐ray crystallographic techniques. The compound crystallizes in the triclinic space group P‐1 with Z = 6. The crystal structure was solved by direct methods and refined by full‐matrix least squares to a final R‐value of 0.052 for 2298 observed reflections [I > 2σ ( I ) ]. There are three crystallographically independent molecules, I, II and III. These molecules are held together by intermolecular N‐H...N hydrogen bonds. © 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim     

Crystal structure of 2‐(2'‐hydroxyphenyl)‐6‐tributylstannyl‐4‐(3H )‐quinazolinone and 2‐(2'‐hydroxyphenyl)‐6‐iodo‐4‐(3H)‐quinazolinone

The structures of the title compounds C₂₆H₃₇N₂O₂Sn ( I ) and C₁₄H₉IN₂O₂ ( II ) were determined by single‐crystal X‐ray diffraction technique. Compound I crystallizes in the triclinic space group P1 with a = 9.560(3) Å, b = 16.899(6) Å, c = 17.872(5) Å, α = 65.957(7)°, β = 83.603(5)°, γ ( = 75.242(5)°, V = 2549.8(13) ų, Z = 4, and D =1.374 g/cm³. The compound consists of a quinazolinone ring with phenol and tributylstannyl moieties. Compound II crystallizes in the monoclinic space group P2₁/c with a = 7.6454(12) Å, b = 5.9270(9) Å, c = 27.975(4) Å; α = 90°, β = 95.081(3)°, γ = 90°, V = 1262.7(3) ų, Z = 4, and D = 1.915 g/cm³. The compound consists of a quinazolinone ring with phenol and iodine substituents. For both I and II , the short intramolecular O–H…N and two long intermolecular N–H…O hydrogen bonds are highly effective in holding the molecular system in a stable state. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Growth and characterization of 4‐Aminopyridinium‐4‐nitro phenolate single crystals

Organic optical material 4‐Aminopyridinium‐4‐nitro phenolate (4AP4NP) has been synthesized, and single crystals of size 20 x 14 x 6 mm³ have been grown from acetone solvent at room temperature by solvent evaporation technique. The grown crystals have been characterized by X‐ray diffraction to determine the cell parameters, and by FT‐IR technique to confirm the formation of the expected compound. The crystal belongs to monoclinic crystal system with space group P2₁/a.The structural perfection of the grown crystals has been analyzed by high‐resolution X‐ray diffraction (HRXRD) rocking curve measurements. The thermal stability of the compound has been determined by TG‐DTA curves. The transmittance of 4AP4NP has been used to determine the refractive index n; the extinction coefficient K and both the real ε_r and imaginary ε_i components of the dielectric constant as functions of photon energy. The optical band gap of 4AP4NP is 2.4 eV. The dielectric and mechanical behavior of the specimen was also studied. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal Structure Analysis of 1′,2′,3′,4′‐tetrahydro‐1,3‐diphenyl‐4‐chlorospiro[2‐pyrazoline‐5,2‐napthalen]1′one

The crystal structure of the title compound “1′,2′,3′,4′‐tetrahydro‐1,3‐diphenyl‐4‐chlorospiro[2‐pyrazoline‐5,2‐napthalen] 1′one” has been determined. The structure consists of a pyrazoline ring, three aromatic rings and a tetralone moiety. All the aromatic rings are planar while the cyclohexonone ring of the tetralone moiety is in the distorted sofa conformation. The molecular packing is stabilized by C‐H…O and C‐H…π type inter molecular interactions.     

Crystal structure and optical properties of 4‐nitrophenyl 4‐butoxybenzoate

The title compound, C₁₇H₁₇N₁O₅, has been synthesized and characterized by single crystal X‐ray analysis and UV‐Vis spectra. The crystals are monoclinic, P 2₁/c, a = 17.994 (5) Å, b = 4.0592 (9) Å, c = 21.625 (5) Å, β = 99.634 (5)°, V = 1557.2 (6) ų and Z = 4. The molecule has an almost stretched form with a molecular length of 17.505 Å and an imbricated structure known for liquid crystals. The structure contains no direction‐specific intermolecular interactions like aromatic π‐π stacking and C‐H… π(arene) other than two weak C‐H…O hydrogen bonds. Good optical transmittance in the entire visible region of the UV‐Vis spectrum suggests that it is a potential candidate for optoelectronic applications. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal and molecular structure of 3‐phenyl‐4‐(p‐chlorobenzylamino)‐4,5‐dihydro‐1‐H‐1,2,4‐triazol‐5‐on

The structure of the title compound, C₁₅H₁₃N₄OCl was determined by single crystal X‐ray diffraction technique. The structure consists of a p‐chlorobenzylamino moiety and triazol and phenyl rings. The title compound crystallizes in the monoclinic space group P2₁/c with a = 14.368(3), b = 6.255(3), c = 17.631(3) Å, β = 113.24(3)°, Z = 4, V = 1455.8(8) ų and D_x = 1.372 gcm^‐3. The structure was solved by direct methods and refined by full‐matrix least‐squares method (R=0.0477). The dihedral angle between the triazole moiety and the phenyl ring is 28.8(3)°. The molecular packing is stabilized by N‐H…N and N‐H…O types of inter molecular hydrogen bonds. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Structure Analysis of Methyl‐3,4‐dihydro‐3‐(p‐methylphenyl)‐4‐oxo‐2‐quinazolinyl thiopropionate

The crystal structure of methyl‐3, 4‐dihydro‐3‐(p‐methylphenyl)‐4‐oxo‐2‐quinazolinyl thiopropionate (C₁₉H₁₈N₂O₃S) has been determined by X‐ray diffraction methods. The compound crystallizes in the triclinic space group P with unit cell parameters: a = 9.094(2), b = 9.428(3), c = 10.612(3) Å, α = 94.55(3), β = 95.44(2), γ = 106.75(3)° and Z = 2. The structure has been refined to an R‐value of 0.054 for 2533 observed reflections [F_o > 4σ(F_o)]. The quinazoline moiety and the methyl substituted phenyl ring is almost planar. The dihedral angle between these two moieties is 84.96(8)° . The crystal structure is stabilized by an intermolecular C‐H … O interaction.     

Growth and characterization of 4‐(2‐hydroxyphenylamino)‐pent‐3‐en‐2‐one single crystals

4‐(2‐hydroxyphenylamino)‐pent‐3‐en‐2‐one (HPAP) was synthesized and single crystals were grown by the solution growth technique using methanol as a solvent. The crystals having orthorhombic symmetry were characterized by single crystal XRD, FTIR spectroscopy, NMR spectroscopy, TGA, DSC and dielectric studies. Very less variation in the value of dielectric constant is found for different frequencies of applied field. The crystals were exhibiting positive photoconductivity and poor NLO responses. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal structures of N1, N5‐dibenzoyltetrahydro‐4‐methyl‐1, 5‐benzodiazepin‐2‐one (DBTBO) and tetrahydro‐4‐methyl‐1, 5‐benzodiazepin‐2‐one (TBO)

Adducing structural analogies between the two fused systems, N1, N5‐Dibenzoyltetrahydro‐4‐methyl‐1,5‐benzodiazepin‐2‐one, C₂₄H₂₀N₂O₃ (DBTBO CCDC 200341) and Tetrahydro‐4‐methyl‐1,5‐benzodiazepin‐2‐one, C₁₀H₁₂ N₂O (TBO CCDC 200342) helps to find the pharmacological differences from the view point of variant hetero atom substitutions in the hetero cycle. Both the diazepines crystallized in identical monoclinic space group P2₁/n with a = 14.1134(1) Å, b = 9.2444(1) Å, c = 16.3812(1) Å; β = 107.11(1)º, V = 2042.7(3) ų for DBTBO and a = 9.3363(7) Å, b = 10.4895(8) Å, c = 9.9852(7) Å, β = 91.314(1)º, V = 977.62(1) ų for TBO, respectively. The two structures were solved by direct methods and refined by full‐matrix least‐squares procedure to final R‐values of R1 = 0.0575(DBTBO) and R1 = 0.0984(TBO). Structural differences include non‐identical boat conformations of these seven‐membered rings and the different non‐bonding interactions in the benzodiazepine pair.     

Crystal structure of N‐[(1Z)‐1‐(3‐methyl‐3‐phenylcyclobutyl)‐2‐thiomorpholin‐4‐ylethylidene] thiourea

The crystal structure of N‐[(1Z)‐1‐(3‐methyl‐3‐phenylcyclobutyl)‐2‐thiomorpholin‐4‐ylethylidene] thiourea (C₁₈H₂₆N₄S₂) has been determined by X‐ray crystallographic techniques. The compound crystallizes in the orthorhombic space group Pbca, with unit cell parameters: a = 15.692(3), b = 20.803(8), c = 11.979(6)Å, Z = 8, V = 3911(7)ų. The crystal structure was solved by direct methods and refined by full‐matrix least squares to a final R‐value of 0.084 for 1447 observed reflections [I > 2σ ( I ) ]. In the thiosemicarbazide moiety, the S = C bond length is 1.656(6), N‐C‐N angle is 115.6(5)°. The crystal structure is stabilized by the intermolecular N‐H...S hydrogen bonds. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal and Molecular Structure of (9R)‐10,11‐dihydro‐6′‐methoxy‐cinchonan‐9‐ol‐4‐chlorobenzoate hydrochloride

The crystal structure of the title compound has been determined by single crystal X‐ray diffraction methods. C₂₇H₂₉N₂O₃Cl.HCl is one of the cinchona alkaloids. It crystallizes in the space group P2₁2₁2₁ with a = 11.745(3), b = 12.353(6), c = 17.253(6) Å and Z = 4. The structure was refined to a final R value of 0.062 for 2155 observed reflections. The C—N distances are unequal in the quinoline ring system. In quinulidine ring, the bonds around N are more tetrahedral. The spatial arrangement and torsion angles show the open conformation of the molecule. The molecular packing is stabilized by hydrogen bonding.     

Analysis of the crystal structures of 1,3‐di‐tert‐butyl‐2,3‐dihydro‐1H‐1,3,2‐diazasilol‐2‐ylidene and 1,3‐di‐tert‐butyl‐2,2‐dichloro‐1,3‐diaza‐2‐sila‐4‐cyclopentene

The crystal structures of the title compounds, 1,3‐di‐tert‐butyl‐2,3‐dihydro‐1H‐1,3,2‐diazasilol‐2‐ylidene, C₁₀H₂₀N₂Si ( 1 ) and 1,3‐di‐tert‐butyl‐2,2‐dichloro‐1,3‐diaza‐2‐sila‐4‐cyclopentene, C₁₀H₂₀N₂SiCl2 ( 3 ) were solved and are reported. Compound ( 1 ) crystallized in space group P mmn and each molecule has a mirror plane, which bisects the C‐C backbone of the N‐C‐C‐N framework. Compound ( 1 ) was also found to have a 2‐fold twin component. In compound ( 3 ) the space group P 2₁/m results with the mirror plane passing through the N‐C‐C‐N backbone. We compare these structures with the gas phase determination previously reported for ( 1 ) and the incomplete single crystal data for ( 3 ). (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Crystal Structure of Spiro[2‐benzoyl‐cyclohexyl‐4,5‐diphenylpyrrolidine‐3,3'‐chroman‐4‐one]

3‐Phenyl‐chroman‐4‐one is the basic unit of isoflavonoids which are found in the plants of the sub‐family papilionoidae of Leguminosae. They are known to possess antifungal and antibacterial properties. Crystal data of the title compound : Monoclinic, space group P2₁/c, a = 14.021(3), b = 18.682(4), c = 11.362(2) Å, β = 95.75(3)°, R = 0.066. The two phenyl rings directly attached to the pyrrolidine ring are nearly perpendicular to it. The dihydropyrone moiety adopts a half‐chair conformation while the cyclohexane ring attached to the pyrrolidine ring adopts a chair conformation. The best plane passing through the chroman‐4‐one moiety makes a dihedral angle of 82.2(3)° with the pyrrolidine ring. The molecule is stabilized by one intra‐ and two intermolecular C‐H...O hydrogen bonds.     

Crystal structure of cis,cis,cis‐1,2‐epoxy‐3,5‐dibromo‐4‐hydroxy tetralin

The title compound, C₁₀H₈Br₂O₂, consists of a tetrahydronaphthalene skeleton composed of a six‐membered ring A with arene oxide, monobromo and monohydroxy atoms in cis,cis,cis configuration held in a boat conformation and a six‐membered planar ring B, where the ring B carries monobromo atom. The repulsive interactions between the Br and OH atoms affect the topology of the tetrahydronaphthalene moieties.