scholarly journals Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Ahmed F. Mabied ◽  
Elsayed M. Shalaby ◽  
Hamdia A. Zayed ◽  
Esmat El-Kholy ◽  
Ibrahim S. A. Farag ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Molecular Mechanics ◽  
Cyano Group ◽  
Molecular Geometry ◽  
Trans Configuration ◽  
Asymmetric Unit ◽  
Compound Ii ◽  
Single Crystal Analysis

The structure of 2-[(4-chlorophenylazo) cyanomethyl] benzoxazole, C15H9ClN4O (I), has triclinic (P1̅) symmetry. The structure displays N–H⋯N hydrogen bonding. The structure of 2-[(arylidene) cyanomethyl] benzoxazoles, C17H10N2O3 (II), has triclinic (P1̅) symmetry. The structure displays C–H⋯N, C–H⋯C hydrogen bonding. In (I), the chlorophenyl and benzoxazole groups adopt a trans configuration with respect to the central cyanomethyle hydrazone moiety. Compound (II) crystallized with two molecules in the asymmetric unit shows cisoid conformation between cyano group and benzoxazole nitrogen, contrary to (I). In (II) the benzodioxole has an envelope conformation (the C17 atom is the flap atom). The molecular geometry obtained using molecular mechanics (MM) calculations has been discussed along with the results of single crystal analysis.

scholarly journals Crystal Structure and Molecular Mechanics Modelling of 2-(4-Amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole

2014 ◽  
Vol 2014 ◽  
pp. 1-5 ◽  
Author(s):  
Ahmed F. Mabied ◽  
Elsayed M. Shalaby ◽  
Hamdia A. Zayed ◽  
Esmat El-Kholy ◽  
Ibrahim S. A. Farag
Keyword(s):  
Crystal Structure ◽  
Molecular Mechanics ◽  
Phenyl Ring ◽  
Molecular Geometry ◽  
Maximum Deviation ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Cell Parameters ◽  
Triclinic System ◽  
Single Crystal Analysis

The crystal structure of the title compound, 2-(4-amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole, was determined. The crystal has P1 space group and triclinic system with unit cell parameters a = 5.174(3) Å, b = 6.411(6) Å, c = 12.369(10) Å, α = 86.021(4)°, β = 84.384(5)°, and γ = 77.191(5)°. The structure consists of benzoxazole group connected with benzyl via thiazole (attached with amino and thione). Benzoxazole and thiazole rings are almost planar (maximum deviation at C1, −0.013(3) Å, and C10, 0.0041(3) Å, resp.). The phenyl ring is nearly perpendicular to both thiazole and benzoxazole rings. A network of intermolecular hydrogen bonds and intermolecular interactions stabilizes the structure, forming parallel layers. The molecular geometry obtained using single crystal analysis is discussed along with results of the molecular mechanics modeling (MM), and the results showed the same cis conformation between benzoxazole nitrogen atom and the amino group.

2,4,6-Trimethylpyridine-3,5-dicarbonitrile

2006 ◽  
Vol 62 (7) ◽  
pp. o2765-o2767
Author(s):  
Hong-Li Wang ◽  
Bin Zhang ◽  
Yi Dai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C10H9N3, is essently planar, except for the methyl H atoms. The asymmetric unit consists of two molecules. In the crystal structure, weak intramolecular C—H...N hydrogen-bonding interactions occur, linking the molecules into chains propagating along the a axis.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate

2015 ◽  
Vol 71 (10) ◽  
pp. o697-o698 ◽  
Author(s):  
Francesca A. Vaccaro ◽  
Lynn V. Koplitz ◽  
Joel T. Mague
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
State Structure ◽  
Solid State Structure ◽  
Two Component

The asymmetric unit of the title salt, C7H7N2+·BF4−, comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C—H...F hydrogen bonding, that are approximately parallel to (010). Further C—H...F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin.

scholarly journals Crystal structure of a trigonal polymorph of aquadioxidobis(pentane-2,4-dionato-κ2 O,O′)uranium(VI)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Alejandro Hernandez ◽  
Indranil Chakraborty ◽  
Gabriela Ortega ◽  
Christopher J. Dares
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Equatorial Plane ◽  
Title Compound ◽  
Uranium Atom ◽  
Intermolecular Hydrogen Bonding ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Acta Cryst

The title compound, [UO2(acac)2(H2O)] consists of a uranyl(VI) unit ([O=U=O]2+) coordinated to two monoanionic acetylacetonate (acac, C5H7O2) ligands and one water molecule. The asymmetric unit includes a one-half of a uranium atom, one oxido ion, one-half of a water molecule and one acac ligand. The coordination about the uranium atom is distorted pentagonal–bipyramidal. The acac ligands and Ow atom comprise the equatorial plane, while the uranyl O atoms occupy the axial positions. Intermolecular hydrogen bonding between complexes results in the formation of two-dimensional hexagonal void channels along the c-axis direction with a diameter of 6.7 Å. The monoclinic (P21/c space group) polymorph was reported by Alcock & Flanders [(1987). Acta Cryst. C43, 1480–1483].

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

Synthese, Struktur und thermisches Verhalten von Thiophosphorsäuretriamid SP(NH2)3 [1] / Synthesis, Structure, and Thermal Behaviour of Phosphorothionic Triamide SP(ΝΗ2)3 [1]

1989 ◽  
Vol 44 (8) ◽  
pp. 942-945 ◽  
Author(s):  
Wolfgang Schnick
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Thermal Properties ◽  
Single Crystal ◽  
Melting Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Ray Methods ◽  
Single Bonds

Phosphorothionic triamide SP(NH2)3 is obtained by slow addition of SPCl3 dissolved in dry CH2Cl2 to a satured solution of NH3 in CH2Cl2 at —50°C. Ammonium chloride is removed from the resulting precipitate by treatment with HNEt2 followed by extraction with CH2Cl2. Coarse crystalline SP(NH2)3 is obtained after recrystallization from dry methanol. The crystal structure of SP(NH2)3 has been determined by single crystal X-ray methods (Pbca; a = 922.3(1), b = 953.8(1), c = 1058.4(2) pm, Z = 8). In the crystals the molecules show non-crystallographic point symmetry C8. The P—S bond (195.4(1) pm) is slightly longer than in SPCl3. From P—N bond lengths of about 166 pm a significant electrostatic strengthening of the P—N single bonds is assumed. Weak intermolecular hydrogen bonding interactions (N —H · · · N ≥ 329.5 pm; N — H · · · S ≥ 348.3 pm) are observed.Investigation of thermal properties shows a melting temperature of 115°C for SP(NH2)3. According to combined DTA/TG and MS investigations above this temperature the compound decomposes by evolution of H2S and NH3 to yield amorphous phosphorus(V)nitride.

Synthesis of Glycolic and Oxalic Acid Europium: [Eu (C3 H6O9)] ·2(H2O)

2012 ◽  
Vol 554-556 ◽  
pp. 792-795
Author(s):  
Hai Xing Liu ◽  
Jing Wang ◽  
Fang Fang Jian ◽  
Hui Juan Yue ◽  
Guang Zeng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Oxalic Acid ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
The Eu

A new Eu complex [Eu (C3O9H6)] ·2(H2O) has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Eu atom is coordinated by eight O atoms. The molecular is antisymmetric structure by the C3-C3 axis. It is striking that the structure of the complex exhibits extensive O-H…O hydrogen-bonding interactions.

scholarly journals 2-Chloro-N-(2,4-dichlorophenyl)acetamide

2009 ◽  
Vol 65 (6) ◽  
pp. o1367-o1367
Author(s):  
B. Thimme Gowda ◽  
Sabine Foro ◽  
Hiromitsu Terao ◽  
Hartmut Fuess
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Supramolecular Chains

The structure of the title compound, C8H6Cl3NO, contains two molecules in the asymmetric unit. In each independent molecule, the conformation of the N—H bond is almostsynto theortho-chloro substituent and the conformation of the C=O bond isantito the N—H bond. The molecules in the crystal structure are linked into supramolecular chains through N—H...O hydrogen bonding along theaaxis.

Structure of [(tmpp)2Ag]+2[Ag5I7]2-; an Unusual Ionic Adduct of Tris(2,4,6-trimethoxyphenyl)phosphine (tmpp) With Silver(I) Iodide

1992 ◽  
Vol 45 (11) ◽  
pp. 1909 ◽  
Author(s):  
LJ Baker ◽  
GA Bowmaker ◽  
y Effend ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Asymmetric Unit ◽  
Tertiary Phosphine ◽  
Polymeric Structure ◽  
Coordination Numbers ◽  
Ladder Polymer ◽  
Silver Atoms

A single-crystal structure determination is reported for [( tmpp )2Ag]+2 [Ag5I7]2-, a product isolated from the reaction of the highly basic, sterically hindered tertiary phosphine ligand tris (2,4,6-trimethoxypheny1) phosphine ( tmpp ) with silver(I) iodide. This complex is triclinic, P1, a 22.01(2), b 19.98(1), c 16.48(1) � , α 94.49(6), β 92.46(7), γ 116.76(5)',Z 2; R was 0.11 for 3436 'observed' reflections. The asymmetric unit contains two crystallographically inequivalent [( tmpp )2Ag]+ cations in which the silver atoms are quasi-linearly coordinated to two phosphorus atoms with P-Ag-P angles of 175.9(9) and 179(1)°, and a mean Ag-P distance of 2.38 � . The anion has a novel one-dimensionally polymeric structure which is based on a double-stranded 'ladder' polymer of AgI units to which are bonded one I- and one AgI2-unit for every four AgI units. In the resulting polymer, all silver atoms are four-coordinate, while iodide coordination numbers of two, three and four are observed, with associated Ag-I distances of 2.75-2.86(1), 2.72-2.91(1) and 2.90-3-08(1) � respectively.

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