共查询到20条相似文献,搜索用时 15 毫秒
1.
Mohandas T. Kumar C. Udhaya Krishnan G. Anantha Pillai M. Velayutham Sakthivel P. 《Crystallography Reports》2019,64(7):1103-1107
Crystallography Reports - The allyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate, C17H15FN2O3, compound adopts a triclinic crystal system with the sp. gr. $$P\bar {1}$$, Z =... 相似文献
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Elizabeth M. Holt Balawant S. Joshi Qingping Jiang S. William Pelletier 《Journal of chemical crystallography》1995,25(7):379-382
The crystal and molecular structure of the title compound (2) C21H16O4 has been determined by an X-ray analysis, by direct methods from diffractometer data and refined by full-matrix least squares. The compound (2) crystallizes in the space group P21/a, with cell parameters:a=36.432(5),b=5.512(3),c=8.269(5) Å, =108.0(3)°,z=4,D
c
=1.397 g/cm–3,R=7.8 for 1136 observed reflections. The conformation of the tetracyclic ring system shows a folding of two planar parts of the carbon skeleton about an axis passing thorough C8 and C16 of the seven membered ring C. 相似文献
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Balbir Kumar Bubun Banerjee Goutam Brahmachari Vivek K. Gupta 《Crystallography Reports》2018,63(3):388-393
Ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-3-carboxylate was synthesized based on a commercially available trisodium citrate dihydrate as an inexpensive and eco-friendly catalyst for the first-time via one-pot tandem Knoevenagel-cyclocondensation of malononitrile, 4-f luorobenzaldehyde and in situ generated ethyl 5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate in aqueous ethanol at room temperature and its crystal structure is determined by X-ray structure analysis. The crystals are triclinic, sp. gr. \(P\bar 1\), a = 8.7914(7) Å, b = 11.3632(8) Å, c = 11.4005(9) Å, α = 62.278(7)°, β = 71.099(7)°, γ = 80.856(6)°, Z = 2, R = 0.0544 for 2491 observed ref lections. Pyran and pyrazole rings are almost coplanar and phenyl ring is almost perpendicular to these two rings. Pyran ring adopts boat conformation. The crystal structure is stabilized by N–H···N, N–H···O, C–H···F, and C–H···π hydrogen interactions. In addition, a number of weak π···π interactions also contribute to stabilize the crystal structure. 相似文献
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M. Sapnakumari K. Divya K. Singh S. Anthal V. K. Gupta 《Molecular Crystals and Liquid Crystals》2014,605(1):146-154
Ethyl 2-amino-4-(4-fluorophenyl)-6-phenylcyclohexa-1,3-diene-1-carboxylate was synthesized from ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate and ammonium acetate in glacial acetic acid. The synthesized compound was characterized by elemental analysis, FT-IR, thermogravimetric analysis (TGA), differential thermal analysis (DTA), UV-Visible, and single-crystal X-ray diffraction. The title compound, ethyl 2-amino-4-(4-fluorophenyl)-6-phenylcyclohexa-1,3-diene-1-carboxylate, C21H2OFNO2, crystallizes in the orthorhombic space group Pbca with the following unit-cell parameters: a = 17.417(2), b = 9.7287(9), c = 21.014(2) Å, and Z = 8. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R-value of 0.0644 for 1616 observed reflections. An intramolecular N–H…O hydrogen bond generates an S(6) graph-set motif. In the crystal, molecules are linked by N–H…O hydrogen bonds, forming a two-dimensional network. 相似文献
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The title molecule, (Z)-2-(1H-imidazol-1-yl)-1-(3-methyl-3-mesitylcyclo-butyl)ethanone oxime (C19 H25 N3 O), was prepared and characterized by1H-Nuclear magnetic resonance (NMR), 13C-NMR, infrared spectroscopic methods, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group P c c n with a = 31.4660(17) Å, b = 11.2140(7) Å, and c = 10.0710(8) Å. In addition to molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital, 1H- and 13C-NMR chemical shift values of the title compound in the ground state, were calculated using the density functional method with the 6-31G(d) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structure. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical properties of the title compound are greater than those of urea. Density functional theory calculations of molecular electrostatic potentials, frontier molecular orbitals, and thermodynamic properties of the title compound were carried out at the B3LYP/6-31G(d) level of theory. 相似文献
8.
S. T. Malinovskii M. Z. Krimer E. P. Styngach Yu. M. Chumakov 《Crystallography Reports》2000,45(2):248-250
The crystal structure of the title compound is determined by X-ray diffraction studies. The structure is solved by the direct method. The experimental data are obtained on a DAR-UMB diffractometer by the θ-θ/2θ scan technique using MoK α radiation. The crystal is monoclinic, a = 17.913(3) Å, b = 17.239(3) Å, c = 5.501(5) Å, γ = 74.4(3)°, space group P21/a, Z = 4 for C17H22N4O, and ρcalcd = 1.211 g/cm3. The molecule consists of the phenyl and triazole rings and the dimethylamino, carbonyl, and isopropyl groups attached to the rings. The dihedral angle between the rings is 67.4°. The carbonyl oxygen atom and the triazole ring are in the trans position relative to each other. The N-C-C-O torsion angle is 172.8°. The molecule is in the Z isomeric form. 相似文献
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F. Camps A. Conchillo A. Messeguer E. Molins C. Miravitlles 《Journal of chemical crystallography》1987,17(1):41-49
The X-ray crystal structure of the title compound has been determined. The crystals are monoclinic:P21/a, a=9.804(7),b=20.544(4),c=13.288(3) Å,=105.94(4)°,V
c=2561.9 Å3,Z=4,D
x=1.39Mg m–3, (MoK)=0.71069 Å. The structure was solved by direct methods and refined with 2147 reflections to a finalR value of 0.072. The 1h-pyran ring departs from ideal symmetry towards a half-chair conformation. Mass, IR, and1H NMR spectra are also reported. 相似文献
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Suresh Sharma Bubun Banerjee Goutam Brahmachari Rajni Kant Vivek K. Gupta 《Crystallography Reports》2016,61(7):1051-1054
The organic carbonitrile namely methyl (6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran)- 3-carboxylate is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst and its crystal structure is determined by X-ray technique. The crystals are monoclinic, sp. gr. C2/c, a = 12.3069(8) Å, b = 9.7023(7) Å, c = 24.812(2) Å, β = 94.862(6)°, Z = 8. The dihedral angle between pyran and phenyl rings is 87.8(1)°; the pyran ring is almost planar The dihedral angle between the mean planes of phenyl ring and nitro group is 44.4(2)°. The crystal structure is stabilized by N?H···N and N?H···O hydrogen bonds. In addition, C?H···π interactions are also observed in the crystal structure. 相似文献
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Synthesis and structure of methyl 8-allyl-6-bromo-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylate
Yu. A. Zhuravleva A. V. Zimichev M. N. Zemtsova V. B. Rybakov Yu. N. Klimochkin 《Crystallography Reports》2010,55(5):793-796
The compound C15H18NO2Br was synthesized and characterized by X-ray diffraction. The crystals belong to the monoclinic system, sp. gr. P21/n, a = 8.913(2) Å, b = 23.637(6) Å, c = 13.892(3) Å, β = 90.31(2)°, Z = 8, V = 2926.8(12) Å3, ρcalc = 1.472 g/cm3. The bond lengths and bond angles in two molecules are equal within an experimental error and are typical of this class of compounds. The conformational differences of the saturated heterocyclic and methoxycarbonyl fragments of the molecules result in the presence of two crystallographically independent molecules in the crystal structure. 相似文献
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Mohamed A. S. Goher Ru-Ji Wang Thomas C. W. Mak 《Journal of chemical crystallography》1990,20(3):265-270
trans-Diaquabis(2-benzoylpyridine)copper(II) nitrate has been prepared and characterized by spectroscopic methods and X-ray crystallography. The complex exhibits strong infrared carbonyl absorption at 1655 cm–1 and a broad d-d band centered about 14,090 cm–1. The crystals are monoclinic, space groupP21/c witha=7.872(1),b=14.573(3),c=11.132(1) Å,=102.79(1)°,Z=2, andR
F
=0.049 for 2440 observedMo-K reflections. The crystal structure consists of a packing of centrosymmetric [Cu(2-benzoylpyridine)2(H2O)2]2+ cations and nitrate ions, which are interlinked by hydrogen bonds to form thick layers corresponding to the (100) family of planes. The coordination geometry about the copper atom is an elongated octahedron with aqua ligands occupying the axial positions. The measured bond distances are: Cu-O(aqua)=2.256(3), Cu-O(L)=2.068(2), and Cu-N=1.965(2) Å.Mr. Wang is on leave from Central Laboratory, Nankai University, Tianjin, China. 相似文献
16.
Ajay Pal Singh Pannu Maninder Singh Hundal 《Journal of chemical crystallography》2011,41(10):1447-1450
Abstract
The Schiff base C10H13N3O2S is monoclinic, having unit cell parameters a = 9.788(1) ?, b = 9.615(1) ?, c = 12.605(1) ?, β = 108.41(1)° and V = 1125.56(2) ?3 and belongs to P21/n space group. The molecule is almost planar. The two hydroxyl groups present on the phenyl ring are involved in intermolecular H-bonding, which results in the stacking of molecules in the anti-parallel fashion leading an interesting network of channels. Besides this C–H⋯π and π–π (edge to edge) interactions appear to provide stability to the crystal lattice. 相似文献17.
Héctor Novoa de Armas Norbert M. Blaton Oswald M. Peeters Camiel J. De Ranter Margarita Suárez Estael Ochoa Yamila Verdecia Esperanza Salfrán 《Journal of chemical crystallography》2000,30(4):237-243
The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R1 = 0.0470 for 2665 reflections (with I > 2(I)). Crystal data: C15H13C12NO3, monoclinic,space group P21/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Å, V = 1512.9(19) Å3, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The Cl atom attached to the phenyl group has two possible orientations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecules in the crystal are held together by means of intermolecular hydrogen bonds of the type N=H...O and by C=H...O interactions. 相似文献
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A. Alvarez-Larena J. F. Piniella E. Carrasco A. Ginebreda S. Julia G. Germain 《Journal of chemical crystallography》1992,22(3):323-328
The crystal structure of the title compound has been determined. The crystals are monoclinic:P21
n(NO. 14),a=12.279(7),b=8.223(1),c=15.504(7)Å,=96.16(2)°,V
c
=1556(2)Å3,Z=4,D
x
=1.511 g cm–3,=(MoK)=0.71069 Å. The structure was solved by direct methods and refined with 1970 reflections to a finalR value of 0.057. Analytical, mass, spectral, and physicochemical data are also reported. 相似文献
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Frans G. Moers Sandip K. Nayak René de Gelder Jan M.M. Smits Lambertus Thijs Binne Zwanenburg 《Journal of chemical crystallography》1999,29(9):1053-1056
The crystal and molecular structure of 2-{(R)-1-Hydroxy-1-[(2S)-1-tritylaziridin-2-y1] methy1}acrylate is described. Crystal data: C26H25NO3, orthorhombic, space group P212121, a = 9.6954(5), b = 13.1458(5), c = 16.7885(7) Å, V = 2139.8(2) Å3, Z = 4. The (R,S) diastereomer shows an intramolecular hydrogen bonding N···H—O under formation of a five-membered ring with N···O distance of 2.664 Å. IR, 1H NMR and 13C NMR data are discussed. The 1H NMR of the (R,S) diastereomer shows a singlet- whereas the (S,S) diastereomer exhibits a doublet-pattern for the hydroxyl proton. 相似文献
20.
Jan C. A. Boeyens Louis Denner Guido W. Perold 《Journal of chemical crystallography》1988,18(1):67-73
1-(o-Tolyl)-naphthalene was obtained in the synthesis of the 1,8-disubstituted analogue. Crystallographic analysis established orthogonal alignment of the ring systems, in agreement with calculations to investigate the existence of rotamers due to restricted rotation. 相似文献