Crystal and Molecular Structure of 4-Phenyl-cyclohexanone Semicarbazone

ＣｒｙｓｔａｌａｎｄＭｏｌｅｃｕｌａｒＳｔｒｕｃｔｕｒｅｏｆ４－Ｐｈｅｎｙｌ－ｃｙｃｌｏｈｅｘａｎｏｎｅＳｅｍｉｃａｒｂａｚｏｎｅＺｈｏｕＫａｎｇ－Ｊｉｎｇ（ＦｕｊｉａｎｉｎｓｔｉｔｕｔｅｏｆＲｅｓｅａｒｃｈｏｎｔｈｅＳｔｒｕｃｔｕｒｅｏｆＭａｔｔｅ...     

Crystal and Molecular Structure of 2‐nitro‐1‐ureidoguanidine

An Xray structural investigation of 2nitro1ureidoguanidine has been carried out. The crystals are monoclinic: a = 4.4690(2), b = 15.566(1), c = 9.4131(7), = 94.896(5)°, V = 652.4(3)> ³, space group P2₁/n, Z = 4, _calc = 1.650 g/cm³. The molecule consists of two planar fragments: carbamide and nitroguanidine. The geometrical characteristics of the molecule are analyzed. The system of intra and intermolecular hydrogen bonds in the crystal is considered.     

Crystal and Molecular Structure of Monoammonium Salt of 5‐nitroaminotetrazole

Xray structural investigation of the monoammonium salt of 5nitroaminotetrazole was performed. The crystals are orthorhombic: a = 10.077(1), b = 17.009(1), c = 6.6472(6), V = 1139.33(17)³, space group Pbca, Z =8, _calc = 1.715 g/cm³. Monodeprotonation of 5nitroaminotetrazole during formation of the salt occurs at the N(4) nitrogen atom of the heterocycle. The anion has an almost flat structure; the bond lengths suggest delocalization of electron density in the molecule. The negative charge is distributed among three nitrogen atoms and two oxygen atoms of the anion. Changes in the geometrical parameters of 5nitroaminotetrazole on monodeprotonation are considered.     

Crystal and Molecular Structure of OMPCTF

ＣｒｙｓｔａｌａｎｄＭｏｌｅｃｕｌａｒＳｔｒｕｃｔｕｒｅｏｆＯＭＰＣＴＦＷａｎｇＲｕｉ－Ｙａｏ；ＪｉｎＺｈｏｎｇ－Ｓｈｅｎｇ（ＬａｂｏｒａｔｏｒｙｏｆＲａｒｅＥａｒｔｈＣｈｅｍｉｓｔｒｙａｎｄＰｈｙｓｉｃｓ，ＣｈａｎｇｃｈｕｎＩｎｓｔｉｔｕｔｅｏｆＡ...     

Crystal and Molecular Structure of Quinide

ＣｒｙｓｔａｌａｎｄＭｏｌｅｃｕｌａｒＳｔｒｕｃｔｕｒｅｏｆＱｕｉｎｉｄｅＷＡＮＧＧａｎｇ－Ｌｉ；ＺＨＡＯＳｈｕ－Ｊｉｅ；ＣＨＥＮＤｅ－Ｃｈａｎｇ（ＮａｔｉｏｎａｌＩｎｓｔｉｔｕｔｅｆｏｒｔｈｅＣｏｎｔｒｏｌｏｆＰｈａｒｍａｃｅｕｔｉｃａｌａｎｄＢｉ...     

Molecular and Crystal Structure of Cinnam ylidene Acetophenone

１　ＩＮＴＲＯＤＵＣＴＩＯＮＣｕｒｒｅｎｔｌｙ，ｃｏｎｓｉｓｔｅｎｔｅｆｆｏｒｔｓｈａｖｅｂｅｅｎｍａｄｅｔｏｔｈｅｉｎｖｅｓｔｉｇａｔｉｏｎｏｆｏｒｇａｎｉｃｎｏｎｌｉｎｅａｒｏｐｔｉｃａｌ（ＮＬＯ）ｍａｔｅｒｉａｌｓ〔１〕．Ｓｏｍｅｏｆｃｉｎｎａｍｙｌｉｄｅｎｅａｃｅｔｏｐｈｅｎｏｎｅｄｅｒｉｖａｔｉｖｅｓｈａｖｅｆａｉｒｌｙｓｔｒｏｎｇｓｅｃｏｎｄｈａｒｍｏｎｉｃｇｅｎｅｒａｔｉｏｎ（ＳＨＧ）ａｎｄｔｈｅｒｅｆｏｒｅａｒｅｐｏｔｅｎｔｉａｌｕｓｅｆｕｌｉｎＮＬＯｆｉｅｌｄｓ．Ｄｕｒｉｎ…     

Synthesis and Crystal Structure of 2,3-Diethoxycarbonyl-4-phenyl-5-morpholinyl Thiophene

1INTRoDUCTIONa-Thiocarbonylthioformamidesweresynthesizedin198o[l~2i,however,thereisnoreportofthesecompoundsconcerningtheirpropertiesandreactionactivitiest33.Accordingtotheirstructure,theyseemtohavereactionwithdienophi1es,likesubsti-tutedolefinicandacetylenicdienophilestoleadcorrespondingDiels-Alderproduct.xylene(15ml),diethylbutynedioicester(O.2g,1.2mmol)wasadded,themix-turewasrefluxedfor20h,thencooledtoroomtemperatureandconcentrated.Theresiduewaspurifiedbysilicagelcolumnusingacetone/petr…     

Alkaloids of Arundo donax. XIV. Crystal and Molecular Structure of N-Methyl-tetrahydro- β-carboline

An indole alkaloid of the N-methyl-tetrahydro--carboline series was isolated for the first time from Arundo donax, Poaceae. Its structure was solved by X-ray structure analysis.     

Crystal and Molecular Structure of Bi-1,1′-(3,3-dimethyl-3,4-dihydroisoquinoline)

Bi-1,1-(3,3-dimethyl-3,4-dihydroisoquinoline) (I) was synthesized. Its crystal structure was determined by X-ray diffraction analysis. Compound I crystallizes as isomer that is intermediate between the syn- and anti-forms with the angle of rotation between the bicyclic fragments equal to 90.1°. The N(1)=C(1) bond length is 1.276(4) ± 0.003 Å.     

Synthesis and Structure of Large Single Crystal of TPAF-AlPO_4-5 Molecular Sieve

A large single crystal of TPAF-AlPO4-5 molecular sieve was synthesized by hydrothermal crystallization in the presence of ammonium fluoride. Starting material composition was · 1 P2O5 · 1 Al2O3 · 2. 2 TPAOH · 1. 7 NH4F ·318 H2O. The crystal size has a hexagonal prism with 80μm across and 500μm length.The structure of tetrapropylarnmonium fluoride - aluminium phosphate type-5 was investigated with X-ray diffraction. The unit cell composition is 12AlPO4 · TPAF, space group P6cc (a= 13. 740(5), c= 8. 474(4) A ). Average bond distances are: P-O 1. 564A and Al-O 1. 640A ,which may be due to the partial disorder of the arrangement of P, Al in the framework. The angles of O-T-O and T-O-T (T?P, Al) are 102-116° and 148-176°, respectively. Residue electron density was not well enough defined to give a precise position for tetrapropylammonium fluoride (TPAF). The template agent, TPA cations, situate in the 12-ring channels and F- anions locate in double 4-rings near the 12-ring channels. Fixing atomic     

Character of Enolization of the β-Dicarbonyl Fragment in α , γ-Dioxocarboxylic Acids. Crystal and Molecular Structure of Benzoyl- and Cinnamoylpyruvic Acids

Benzoyl- and cinnamoylpyruvic acids have been investigated by X-ray diffraction. In crystals these acids exist as 2-hydroxy-4-oxo-4-phenyl-3(Z)-butenic and 4-hydroxy-2-oxo-6-phenyl-3(Z),5(E)-hexadienic acids, respectively, stabilized by intramolecular hydrogen bonding.     

Crystal Structure of Derivative of H_4′-NOBIN and the Applications in Hetero-Diels-Alder Reaction

Novel Schiff bases of H4′-NOBIN 5a and 5b were synthesized by condensation of 3 with aldehydes. Compound 5b was structurally characterized by single-crystal X-ray diffraction. The asymmetric hetero-Diels-Alder reactions were carried out with high yields and good enan-tioselectivities in the presence of Ti-(S)-5a complex as catalyst. Crystallographic data for 5b: C27H22BrNO, Mr = 456.37, triclinic, space group P1 with a = 9.1618(2), b = 10.3836(2), c = 12.7718(2), α = 105.4860(10),β = 94.6360(10), γ = 108.4610(10)o, V = 1092.32(4)3, Z = 2, Dc = 1.388 g/cm3, μ = 1.900 mm-1, F(000) = 468, R = 0.0476 and wR = 0.1248 for 3092 observed reflections (Ⅰ > 2σ(Ⅰ)).     

Effects of Co~（2＋）Doping on the Crystal Structure and Electrochemical Performance of LiFePO_4

Co2+-doped LiFePO4/C composite material was prepared by solid-state synthesis method using Fe2O3,Li2CO3 and NH4H2PO4 as the starting materials.The structures and elec-trochemical performance of samples were studied by XRD,SEM and constant current charge-discharge method.The results showed that the Co2+ doping did not change the crystal structure of LiFePO4.The unit cell volume changed with the increase of Co2+,and reached the maximum at x = 0.04.The LiFe0.96Co0.04PO4/C sample proved the best electrochemical properties.Its initial discharge capacity was 138.5 mA·h /g at 1 C rate.After 30 cycles,the capacity remained 127.7 mA·h /g,and the capacity retention rate was 92.2%.     

Synthesis and Crystal Structure of the Perchlorate Salt of Diprotonated 2,3-Di-2-pyridyl-5-nitroquinoxaline

<正>The diprotonated perchlorate salt of 2,3-di-2-pyridyl-5-nitroquinoxaline [C18H13N5O2](ClO4)2·(CH3OH)·(C2H5OH) has been synthesized and characterized by elemental analysis, IR and NMR spectra. X-ray diffraction analysis at room temperature indicates that the title compound (C21H23N5O12Cl2, Mr = 608.34) crystallizes in triclinic, space group P 1 with a = 7.992(8), b = 12.82(1), c = 13.42(1) A, α = 104.77(2),β = 97.84(2), r= 95.48(2)°, V= 1305(2) A3, Z = 2,DC= 1.549 g/cm3, F(000) = 628 and μ(MoKα) = 0.317 mm-1. The final R and wR factors are 0.0566 and 0.1016, respectively with 4325 independent reflections. The quinoxaline ring makes the dihedral angles of 44.2(2) and 33.9(5)° with two protonated pyridine rings whose dihedral angle is 48.1(6)°. The favored orientation of two protonated pyridine rings is that thek N atoms are opposite to each other. There exist intra- and inter-molecular N-H…O hydrogen bonds and π…π interactions which stabilize the structure further.     

Synthesis and Crystal Structure of 3,4—Bis（azidoacetamino）furazan

1INTRODUCTIONDuringthepastthreedecades,1,2,5-oxadiazole(furazan)hasbeenstudiedintheN.D.ZelinskyInstituteofOrganicChemistry[1,2],anditwasfoundthatthearomaticityoffurazanringusuallyincreasesthethermalstabilityofitsderivativesandtheplanarityoftheringprovidesthemwithhighdensity.TheweaknessoftheNObondsinfurazanwassuggestedbyananalysisofitsmass-spectrum[3].Itagreeswiththeresultsoftheresonanceformsoffurazan,whichiscalculatedbySaegebrath[4].Thereby,whenthechloroacetaminogroupwasintroducedintot…     

Synthesis and Crystal Structure Analysis of 5′-O-Tosyl-2,3′-anhydrothymidine

In this paper=5′-O-tosyl-2,3′-anhydrothymidine has been synthesized and its crystal structure was analyzed. The crystal belongs to the triclinic system=space group P1=with a=5.397(2)=b=6.1886(18)=c=3.507(5) =α =87.74(2)=β =89.84(4)=γ =73.79(2)°=C17H18N2O6S=Mr=378.39=Z=1=V=432.8(3)3=Dc=1.452 g/cm3=F(000)=198 and Flack =-0.11(14). No intermolecular hydrogen bonds exist in the crystal=and the angle between benzene ring and pyrimidine planes is 32.23°.