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1.
Resul Sevinçek Muhittin Aygün Serap Alp Canan Kazak 《Journal of chemical crystallography》2011,41(8):1140-1144
Abstract
Molecular and crystal structure of 4-[(p-N,N-dimethylamino)benzylidene]-2-phenyloxazol-5-one, C18H16N2O2, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 12.1704(23) ?, b = 3.9810(5) ?, c = 30.9603(56) ?, β = 101.176(15)°, Z = 4, D x = 1.32 g/cm3, μ(Mo Kα) = 0.087 mm−1, and space group is P121/c1. The structure was solved by direct methods and refined to a final R = 0.047 for 3166 reflections with I > 2σ(I). The crystal structure is stabilized by C–H⋯O and C–H⋯N type intra-molecular, C–H⋯O type inter-molecular interactions. To enlighten the flexibility and the geometric isomerism (E or Z) of the title compound, the selected torsion angle is varied from −180 to 180° in every 10° separately and molecular energy profile is calculated and analyzed. 相似文献2.
The crystal structure of 6,13-bis-(N,N-dimethylcarbamoyl)thioquinanthrene 3 has been determined as monoclinic, with space group P2(1)/c with lattice parameters a = 10.044(2) Å, b = 21.385(4) Å, c = 10.889(3) Å, = 102.92(3)°, Z = 4 and Dcalc = 1.342 Mg/m3. The middle 1,4-dithiin ring in the title compound 3, C24H20N4O2S2 is in a boat conformation with the dihedral angle between the planes of the aromatic rings 132.45(8)°. 相似文献
3.
Krištof Kranjc Amadej Juranovič Marijan Kočevar Franc Perdih 《Journal of chemical crystallography》2012,42(5):443-449
Abstract
The compounds methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate (1), C15H13NO5, and N-[5-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide (2), C21H19NO5, crystallize as a centrosymmetric hydrogen-bonded dimer facilitated by N–H···O interactions involving the amide and carbonyl moiety of the lactone group of adjacent molecules. Supramolecular aggregation in 1 is controlled by a combination of π–π interactions [centroid–centroid distance = 4.0745(11) ?] and weak C–H···O hydrogen bonding between the phenyl ring of the benzoylamino group and the carbonyl atom of the methoxycarbonyl group and in 2 by a combination of π–π interactions [centroid–centroid distance = 4.0699(8) and 4.1556(10) ?], weak C–H···O interactions between the methoxy substituents of the adjacent dimethoxyphenyl group and weak C–H··· π interactions. 相似文献4.
Ilya N. Egorov Vladimir L. Rusinov Pavel A. Slepukhin Oleg N. Chupakhin 《Journal of chemical crystallography》2010,40(4):387-390
Abstract
The diastereoselective synthesis, NMR and X-ray structure of (S)-2-((S)-2-(N-Ts-amino)-3-methylbutanoyl)-3-(1H-indol-3-yl)-6-phenyl-3,4-dihydro-1,2,4-triazin-5(2H)-one—a potential antivirus agent are reported. The compound crystallizes in the triclinic space group P1 with unit cell parameters: a = 5.9259(6) ?, b = 9.6370(12) ?, c = 12.9541(9) ?, α = 109.210(9)°, β = 90.804(7)°, γ = 105.074(10)° and Z = 1. 相似文献5.
P. Sharma K. N. Subbulakshmi B. Narayana B. K. Sarojini R. Kant 《Crystallography Reports》2016,61(2):230-233
The title compound, 2-(thiophen-2-yl)-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)ethenyl] benzamide:N,N-dimethylformamide (1: 1), (C15H11N3O2S2 · C3H7NO), was synthesized, and its structure was established by spectral analysis and X-ray diffraction studies. The compound crystallizes in the monoclinic space group P21/n with a = 10.8714(7), b = 9.0497(5), c = 19.8347(13) Å, β = 91.093(5)°, Z = 4. The crystal structure is stabilized by N–H···S, C–H···O and N–H···O hydrogen bonds. The π···π interactions are also observed between the rings. 相似文献
6.
Suciati Mary J. Garson Paul V. Bernhardt Gregory K. Pierens 《Journal of chemical crystallography》2011,41(11):1669-1672
Abstract
N6-methyl mucronatine (C8H12N5O) has been isolated from a dictyoceratid sponge collected in South East Queensland. The solid state structure of the new metabolite (I) was confirmed by X-ray crystallography, while an NMR study in d 4-MeOH reveals the presence of a minor tautomer identified as (II). 相似文献7.
Abstract
The mixed ligand dithiocarbamate complex was synthesized by the reaction between the ammonium salt of the dithiocarbamate ligands with mercury salt. There are two mercury complexes in the asymmetric unit with a compositional disorder between an ethyl group and a methyl group. A distorted tetrahedral geometry is found for each mercury atom defined by four sulphur atoms derived from two asymmetrically chelating dithiocarbamate ligands. IR spectra show thioureide υ(C–N) bands at 1491 cm−1 which is higher than observed in the simple complexes of the same ligands. The effect of alkyl substituents were observed in the magnetic unequivalence of the thioureide and phenyl units in the NMR spectroscopy. The molecules are related to each other by virtue of the compositional disorder which exists at three positions in the alkyl group across the unit. The compound crystallizes in the triclinic space group P-1 with a = 10.4764(10) ?, b = 11.0433(10) ?, c = 18.5566(17) ?, α = 97.8980(10)°, β = 95.3340(10)°, γ = 110.3010(10)°, and Z = 2. 相似文献8.
Jian Li 《Journal of chemical crystallography》2010,40(5):428-431
Abstract
The compound N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid (C14H10N2O7, M r = 318) was synthesized and its structure was characterized by elemental analysis, 1H NMR and IR spectra. The single crystal of the title compound (C14H14N2O9, M r = 354.27) was cultured and its structure was determined by single crystal X-ray diffraction. The crystal belongs to monoclinic system, space group P21/c with a = 14.3859(19), b = 12.5835(18), c = 8.6934(15) ?, β = 102.824(2)°, V = 1534.5(4) ?3, Z = 4, D c = 1.534 g cm−3, μ(Mo Kα) = 0.131 mm−1, F(000) = 736. The final refinement gave R = 0.0652, wR(F 2) = 0.1239 for 2,703 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the asymmetric unit of the title compound contains one N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid molecule and two water molecules. One of the two water molecules is disordered. The phthalimide group is essentially planar. The crystal structure of the title compound is stabilized by N–H…O and O–H…O hydrogen bonds interactions. The compound N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid possesses moderate antibacterial activity. 相似文献9.
Hasan Tanak Hasan Yakan Halil Kütük Nalan Türköz Karakullukçu Necmi Dege 《Crystallography Reports》2018,63(3):379-381
The title compound N-(Phenylthio)phthalimide has been synthesized and characterized by FT-IR, NMR, and X-ray single-crystal determination. The compound crystallizes in the triclinic sp. gr. \(P\bar 1\) with Z = 2. The title compound is not planar. The dihedral angle between the phthalimide and phenyl ring systems is 77.41(8)°. The crystal structure is stabilized by intermolecular π...π and C–H...π interactions. 相似文献
10.
Two V-shaped ligands with N-heterocycles, bis(4-(1H-imidazol-1-yl) phenyl)methanone (1), and bis(4-(1H-benzo[d]imidazol-1-yl)phenyl)methanone (2) have been synthesized and characterized by elemental analyses, IR and 1H NMR spectroscopy. Crystal structures of 1 and 2 have been determined by X-ray diffraction. The crystal of 1 is monoclinic, sp. gr. P21/c, Z = 4. The crystal of 2 is orthorhombic, sp. gr. Fdd2, Z = 8. X-ray diffraction analyses show that the V-shaped angles of 1 and 2 are 122.72(15)° and 120.7(4)°, respectively. Intermolecular C–H···O, C–H···N, C–H···π, and π···π interactions link the components into three-dimensional networks in the crystal structures. 相似文献
11.
Bidhan A. Shinkre Dwayaja H. Nadkarni Samuel B. OwensJr. Gary M. Gray Sadanandan E. Velu 《Journal of chemical crystallography》2008,38(3):205-209
Abstract Details of the synthesis of the E isomer of 3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)acrylonitrile, and the X-ray crystal structures of both the E and Z isomers of this compound are presented. The E isomer crystallizes in the P21/c space group with cell parameters, a = 8.5659(17) ?, b = 16.399(3) ?, c = 11.224(2) ?, α = 90°, β = 95.27(3)°, γ = 90°and Z = 4. The Z isomer crystallizes in the Pca21 space group with cell parameters, a = 4.1223(8) ?, b = 19.113(4) ?, c = 19.453(4) ?, α = 90°, β = 90°, γ = 90° and Z = 4.
Index Abstract Synthesis of E isomer and X-ray crystal structure determination of both E and Z isomers of 3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)acrylonitrile
are presented.
相似文献
12.
Zi-Ping Cao Hong-Ru Dong Guo-Liang Shen Heng-Shan Dong 《Journal of chemical crystallography》2010,40(12):1078-1081
Abstract
(5-Methyl-3-phenyl-1H-pyrazol-1-yl)-[5-(p-tolylamino)-2H-1,2,3-triazol-4-yl]methanone was synthesized and characterized by 1H NMR, MS and IR spectra data. The structure of title compound was identified by X-ray diffraction. Compound, C20H18N6O, Mr = 358.40, crystallizes in the triclinic space group P-1 with unit cell parameters a = 10.303(6), b = 12.489(7), c = 15.305(9) ?, α = 108.489(12), β = 101.920(11), γ = 96.971(13)°, V = 1790.0(17) ?3, Z = 4, Dx = 1.330 mg/cm3. The final R was 0.0520. 相似文献13.
Abstract
The reaction of N-[(S)-1-phenylethyl]-N-[1-(2-pyridinyl)methyl]amine (PEPMA) with Zn(ClO4)2 affords (PEPMA)2Zn(ClO4)2 at room temperature. The complex is characterized by elemental analysis, 1H-MNR and X-ray crystallography. The crystal system is orthorhombic with space group of P212121 and unit cell parameters: a = 8.6911(4), b = 9.7755(7), c = 37.275(2) ?, V = 3166.9(3) ?3, Z = 4, D x = 1.445 Mg/m3. The crystal structure reveals that zinc metal is ligated by two PEPMA ligands in a distorted tetrahedral fashion. Interestingly, both nitrogen atoms of amine at PEPMA to the central zinc metal exhibit (R)-configuration. 相似文献14.
Aamer Saeed Shahid Hussain Naeem Abbas Michael Bolte 《Journal of chemical crystallography》2010,40(11):919-923
Abstract
The title benzamide was synthesized in two steps by refluxing N-(2,4-dichlorophenyl)-2-nitrobenzamide with thionyl chloride in dry toluene to afford 2,4-dichloro-N-[chloro(2-nitrophenyl]methylene)benzenamine intermediate followed by treatment with 2-methyl benzoic acid in presence of triethyl amine. The structure was confirmed by spectroscopic and elemental analysis. The crystal structure was determined from single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P 21/c with unit cell dimensions a = 10.4122(7), b = 12.9613(7) and c = 15.5518(10) ?. The dihedral angle between the two aromatic rings is 82.32(4)°. The N2 and N3 nitro groups are oriented with respect to their attached phenyl rings at dihedral angles of 1.97(3)° and 15.73(3)°, respectively. 相似文献15.
E. I. Polyakova I. N. Polyakova V. V. Davydov M. A. Ryabov V. S. Sergienko Yu. V. Shklyaev 《Crystallography Reports》2017,62(4):566-571
The crystal structure of (2Z)-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2Н)-ylidene)nitrosoacetonitrile is determined (T = 150 K, R1 = 0.0435). The compound crystallizes as the E-cis and Z-cis isomers of the nitroso tautomer. Two independent molecules differ in the rotation of the nitroso group about the С–С bond between the dihydroisoquinoline group and the substituent. Analysis of bond lengths reveals their conjugation and prevailing contribution of the zwitter-ionic structures with the positive charge located on the isoquinoline fragment and the negative charge located on the substituent. Molecules having E and Z conformations are connected by the N–H···O hydrogen bond (N···O 2.922(3) Å) into dimers. The N–H group of the other molecule forms the intramolecular N–H···O hydrogen bond (N···O 2.544(3) Å) which closes a sixmembered cycle. Electronic absorption spectra are studied, and quantum-chemical modeling of the compound is performed. 相似文献
16.
Abstract
The synthesis, characterization and crystal structure of the title compound, (S)-2-(2-hydroxynaphthalen-6-yl)-N-((pyridin-4-yl)methyl) propanamide, is described. The salt is enantiomerically pure and crystallize in the orthorhombic P212121 chiral space group with a = 7.9174(13) ?, b = 11.1583(18) ?, c = 11.2600(18) ?. Each molecule is linked to four neighboring molecules through the O–H···O and N–H···N hydrogen bonds into a supramolecular helical chain. The O–H···O and N–H···N hydrogen bonds lead to 24-membered open rings. Chains are further connected into layers via extensive interchain H···O and H···C short contacts. 相似文献17.
Abstract
The Schiff base formed between anthraniloyl hydrazide and thiophen-2-aldehyde is synthesized. Reaction of this Schiff base with VOSO4 in methanol at room temperature does not yield the expected vanadium complex; instead, the Schiff base is transformed to 1,2,3,4-tetrahydro-2-(thenyl)-3-(N-thenylidine)-4-oxoquinazoline, which has been characterized by elemental analyses and by LC–MS, i.r., n.m.r. and electronic spectroscopies. The X-ray crystal structure of the quinazoline product is reported. The compound crystallizes with monoclinic (P21/n) space group, and the cell parameters are: a = 5.9442(7) ?, b = 13.6357(15) ?, c = 19.455(2) ?, β = 90.499(2)°. The oxo-quinazoline product is found to be luminescent when excited at its lowest energy transition. 相似文献18.
(4E)-5-(3-Chlorophenyl)-N-(4-chlorophenyl)-2-diazo-3-oxopent-4-enoic acid amide (5) was synthesized from p-chloroaniline to N-(4-chlorophenyl)-2-diazo-3-oxo-butyramide (4) with 3-chlorobenzaldehyde. The yielded product 5 was investigated with X-ray crystallographic, NMR, MS, and IR techniques. Compound 5 (C17H11Cl2N3O2, Formula wt = 360.19), crystallizes in the monoclinic space group P21/c with unit cell parameters a = 10.516(2), b = 17.996(4), c = 8.902(2) Å, α = 90.00, β = 105.36(3), γ = 90.00°. V = 1624.5(6) Å3, Z = 4, D x = 1.473 Mg m?3. The final R was 0.0511. 相似文献
19.
Rui Yuan Wei Lin Wei Yin Rong-cheng Bo Jing-jing Shi Xiao-fei Zhang Xiao-xiao Zhang Chao Wang Yu Wan Hui Wu 《Journal of chemical crystallography》2010,40(9):799-801
Abstract
The title compound 2-(4,5-bis(4-methoxyphenyl)-5H-chromeno[4,3-b]pyridin-2-yl)- phenol (C32H25NO4, Mr = 487.53) was synthesized and crystallized. The crystal belongs to monoclinic, space group P2(1)/c with a = 12.4170 (11), b = 18.313 (2), c = 11.7103 (10) ?, β = 111.569(2)°, V = 2476.4(4) ?3, Mr = 487.53, Z = 4, Dc = 1.308 g/cm3, μ(MoK α ) = 0.086 mm−1, F(000) = 1024, the final R 1 = 0.0632 and wR 2 = 0.1454. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and N(1) form a planar six-membered ring, while the atoms of C(1), C(2), C(6), C(7), C(12) and O(1) form a six-membered ring of envelope conformation. 相似文献20.
Fernando Rascón-Cruz Sandra González-Gallardo Miguel A. Muñoz-Hernández Rubén A. Toscano Verónica García-Montalvo 《Journal of chemical crystallography》2009,39(7):530-534
Abstract Synthesis and X-ray structural determination of three phosphorus compounds are reported. (3b) is monoclinic P2(1)/c with a = 11.852(1), b = 12.825(1), c = 12.445(1) ?, β = 103.693(1)o; (4a) and (4b) are monoclinic P2(1)/n with a = 12.1422(16), b = 9.0860(12), c = 14.845(2) ?, β = 96.498(3)o for (4a), and a = 12.2714(16), b = 9.2812(12), c = 14.800(2) ?, β = 97.176(2)o for (4b). They all exhibit distorted tetrahedral geometry about the P atom. Ph2P(X)NHC7H7 (X=S (4a) and X=Se (4b)) show typical P–S and P–Se double bond distances and P–N single bonds, while P–S bond in 1-Ad2P(S)Cl (3b) is comparable to P–S single bonded probably due to the largeness of 1-adamantyl groups.
Graphical Abstract Synthesis and X-ray structural determination of 1-Ad2P(S)Cl (3b), Ph2P(S)NHC7H7 (4a) and Ph2P(Se)NHC7H7 (4b) are reported.
相似文献