MOLECULAR STRUCTURES AND CRYSTAL PACKINGS OF STYRYLDIAZINES

Journal of Structural Chemistry - Crystal structures of three isomeric styryldiazine derivatives (E)-2-(3,4-dimetoxystryl)pyrazine, (E)-2-(3,4-dimetoxystryl)pyrimidine, and...     

MOLECULAR AMD CRYSTAL STRUCTURES OF LIPIDS AND RELATED COMPOUNDS

Molecular-level structures of lipids and related organic long-chain compounds were investigated by means of vibrational spectroscopic and X-ray diffraction methods. Various spectroscopic techniques applicable to structural studies of lipid systems were developed. Various types of solid-state phase transformations were found in even- and odd-numbered saturated fatty acids and their molecular mechanisms were considered. Crystal structures of some modifications of a series of cis-mono-unsaturated fatty acids were determined by the three-dimensional X-ray analysis and new types of molecular conformation as well as of subcell arrangement of the cis-mono-unsaturated acyl chains were found. An order-disorder type phase transformation accompanied with a partial melting at the interface of the molecular layers was found in some modifications of cis-mono-unsaturated fatty acids. Molecular conformations and crystal structures of the polymorphs of methyl oleate and triglycerides containing an oleoyl chain at the 2-position were investigated on the basis of the spectroscopic data.     

CRYSTAL AND MOLECULAR STRUCTURE OF 1-PHENYL-3-METHYL-4-( 3' -PHENYL-1', 3' -ACEDION)-PYRAZOLONE-5

<正> A new 4-acetyl pyrazolone chelating agent C_(19)H_(16)N_2O_3 Mr=320. 348 has been synthesized. The molecular composition is different from β-Diketon and "Double β-Diketon". There are conjugated metiple bonds composed of three carbonyl groups in the molecule. A single crystal of approximate dimensions 0.1 × 0.2 × 0.5mm was mounted on an NICOLET R3M/E four-circle diffractomcter with graphite monochromated MoKa     

CRYSTAL AND MOLECULAR STRUCTURE OF 2-PHBNYLQUINOXALINE

<正> C14H10N2,Mr =206.24, space group P21/n, a =5.861(3), b =10.230 (5), c =17.440(11) A,β=92.07(5)°,V= 1045(1) A3,Z=4, Dx=1.31 g.cm-3, MoKa radiation,u=0.73 cm-1,F(000)=432,R=0.063 for 1054 observed reflections. 2-Phenylquinoxaline molecule is approximately planar. The dihedral angle between the quinoxaline ring and the substituted phenyl ring is 7.0°. The C-C bond distance connecting these two rings is 1.495(4) A. The whole molecule is a conjugation system.     

CRYSTAL AND MOLECULAR STRUCTURE OF THE ADDUCT OF BIS (1,1,1 TRIFLUORO 3-2-2'''' THENOYLACETONATO) COPPER (II) WITH PYRIDINE

<正> Mr=666.12, triclinic, Pl, a=8.868(1), b=9.719(2), c=10.861(1) A,α=58.23(1)°, β =64.06(1)° r =71.63(1)°; V =711.2 A3; 2=1, Dc=1.555 g.cm-3,for 3724 reflections with I≥ 3σ(I). In the title compound, the copper atomhas a distorted octahedral coordination with four Cu-O long bonds and twoCu-N short bonds. ,     

CRYSTAL AND MOLECULAR STRUCTURE OF SUEFATOAQUO-2, 3-DIMETHYL-2, 3-BUTYLDIAMINEPLATINUM

[PtDMBA(SO4)H2O]H2O crystals belong to the orthorhombic system,a=11.073(3),b=9.672(2),c=21.156(7)A,space group C2cb,z=8.The diffraction data (Moka) were collected with Nicolet R3 four-circle di-ffractometer.The structure was determined by heavy atom method and refined by the least square program,R=0.0716.In the systematic study of anticancer action of a series of platinum compounds,our Coordination Chemistry Research Institute has synthesized PtDMBASO4 2H2O(where DMBA=2,3-dimethyl-2,3-butyldiamino) and found it has antitumor activity against L-1210 in mice.In order to study the relationship between the structure and the anticancer effects of the platinum compounds,the crystal structure of the compound has been determined.     

CRYSTAL AND MOLECULAR STRUCTURE OF 1，2，3—TRIBENZOYLINDOLIZINE

<正> Crystal and molecujar structure of the title compound, C29H19NO3, was determined by single crystal X-ray diffraction analysis. .Mt=429. 48, monoclin-ic, space group P21/n, a = 10. 365 (3), b= 14. 614(4), c= 14. 857 (4) A ,β= 103.55(2)°,V=2186. 1(10) A3, Z=4, Dc= 1. 30g/cm3,μ(MoKa) = 0. 81cm-1, F (000) = 919. 87. Final residual R value was 0. 0704 and Rw = 0. 0704. The indo-hzine ring is conjugated only with the 1-benzonyl group.     

CRYSTAL AND MOLECULAR STRUCTURE OF A PHOTOSENSI-TIZER 3-BENZOYLCOUMARINE

<正> 3-Benzoylcoumarine C16H10O3, Mr = 250. 26, monpclinic, space group P21/n, a =11. 744(1), 6 = 16.837(2), c=12. 525(2)A , β= 100. 00(1)°, Z = 8, Dc =1. 363g/cm3, Do = 1. 382g/cm3, F( 000) = 1040, μ(MoKa) = 0. 880cm-1. R and Rw were 0. 048 and 0. 049, respectively, for 2490 observed reflections. X-ray structural analysis reveals that the title compound contains 3 planes intersecting each other with different dihedral angles and thus the whole molecule displays non-planar configuration. This result is consistant with the previous conclusion from photochemical study.     

钆、铽、铒、铥的乙酰丙酮三水络合物的晶体结构和分子结构

报导了用X射线衍射法测定的钆、铽、铒、铥的四种乙酰丙酮三水络合物的晶体结构。确定了它们的晶体学参数与原子在晶胞中的分数坐标。讨论了晶体结构与分子结构的特征。     

CRYSTAL AND MOLECULAR STRUCTURE OF TETRAPHENYLDIARSINE

<正> The title compound, C24H20As2(Mr=458.24), crystallizes in mono-clinic with space group P21/n and a=6.268(2), b=7.494(2), c=21.340(7)A, β= 91.027(3)°, V=1002.6 A3, Z=2, D.x=1.518gcm-3. The final value of R is 0.059 for 1619 observed reflections. The four phenyls arrange in a staggered trans-conformation around the As-As' bond.     

CRYSTAL AND MOLECULAR STRUCTURE OF STEMOTININE

<正> C18H25NO5, Mr = 335.40, tetragonal, P41212, a = 15.578(4), c =14.723(3) A, V =3573(2) A3, Z = 8, D = 1.247 g cm-3, MoKα,λ= 0.71069 A, μ = 0.;85 cm-1, T = 293K, final R .= 0.100 and RW (on F2) = 0.080 for 1095 observed data [|FO| > 2σ(|FO|)]. The structure confirms the spectrbscopic assignment of a pentacyclic skeleton containing two α-methyl-γ-lactone rings, one ether and one tertiary amine.     

CRYSTAL AND MOLECULAR STRUCTURE OF RABDOSERRIN-B

<正> INTRODUCTION. Four compounds of diterpenoids that have in vitro cytotoxity against cultured Hala cells have been obtained by means of extraction from Rabdosia serra(Maxim) Hara, a chinese medical herb. They are Rabdoserrin A (Rab A), Rabdoserrin B (Rab B), Excisanin A and Kamebakaurin (Kam). Among them, Rab A and Rab B are new compounds. Crystal structures of Rab A and Kam have been solved. The chemical structure of Rab B has been     

钩吻素子的晶体及分子结构

钩吻素子(Koumine)是钧吻生物碱(Kou-Wen Alkaloids)中的单体之一,其分子式为C_(20)H_(22)N_2O。它的晶体属单斜晶系,空间群为P2_1,晶胞参数为:α=8.422(0),b=13.209(1),c=7.881(1)A,β=108.201(9)°,V=834.995A~3;Z=2;D_c=1.29g/cm~3。 本文报道的钩吻素子是1981年Khuong-Huu F等人报导的钩吻素子的一个立体异构体,它们是钩吻素子的两个非对映体旋光异构体。     

MOLECULAR CONFORMATIONS AND CRYSTAL STRUCTURES OF 1,3- DITHIOCINES, 1,2,3-TRITHIOCINES,AND 1,2,3-TRITHIEPINES WITH CONDENSED PLANAR FRAGMENTS

Journal of Structural Chemistry - Molecular and crystal structures of the following three cyclic compounds with condensed naphthyl fragments are studied: crystals of...     

CRYSTAL AND MOLECULAR STRUCTURE OF RABDOSERRIN-D

<正> Introduction. Rabdoserrin-D C_(20)H_(30)O_5 is extracted from Rabdosia serra (Maxim) Hara, a Chinese medical herb with antitumourous activities. Tests show that this compound has a high inhibitory effect on the Hela cell cultured outside the body and thus it is worth further studying, The investigation on the     

2,3—二氢—5,6—二苯基吡嗪及其2∶1硝酸银配合物的合成与晶体结构

合成了配体2,3-二氢-5,6-二苯基吡嗪(C_(16)H_(14)N_2)及其硝酸银配合物AgNO_3(C_(16)H_(14)N_2)_2, 并用CAD4衍射仪测定了它们的晶体结构。晶体学数据为, 配体C_(16)H_(14)N_2: 单斜晶系, 空间群P2_1/n, a=0.5685(3),b=0.7928(1), c=2.7261(8) nm, β=95.02(6)°, V=1.2287 nm, z=4,D_c=1.27gcm~(-3),μ=0.81cm~(-1),R=0.031, R_w=0.033; 配合物AgNO3(C_(16)H_(14)N_2)_2:单斜晶系, 空间群A2, a=0.5655(3), b=0.7771(2), c=3.0.502(5) nm, β=94.90(2)°, V=1.3355 nm, z=2, D_c=1.59gcm~(-3),μ=7.87cm~(-1), R=0.033, R_2=0.028。测定结果表明, 在C_(16)H_(14)N_2分子中, 有关键长、键角均符合相应正常值。在AgNO3(C_(16)H_(14)N_2)_2晶体中NO_3~-为双齿配体; C_(16)H_(14)N_2则因吡嗪环上苯基的空间障碍而作为单齿配体出现; Ag原子处于二重轴上, 周围由四个氧和两个氮原子组成严重扭曲的配位八面体; Ag(1)—O(1)键长为2.828, Ag(1)—O(2)为2.520, Ag(1)—N(31)为0.2399 nm. Ag的配位八面体间借公用相对两个顶点氧原子而构成无限链状结构.     

CRYSTAL AND MOLECULAR STRUCTURE OF 2-DIETHYLAMINO-1- p TOSYL-3-p CHLOROPHENYL 1,3,2-DIAZAPHOSPHOLIDIN-4-ONE

<正> 2-Diethylamino-l-p-tosyl-3-p-chlorophenyl-1, 3,2-diazaphospholidin-4-one was obtained by the reaction of P (NR2)s with p-tosylglycine p-chloropheny-lamide. Its crystal and molecular structure has been determined by X- ray diffraction method. The crystal C19H23ClN3O3PS is monoclinic with space group P21/c,a=8. 120,b= 11. 165(2),c= 23. 61 (6) A,β=96. 28(2) ,V = 2127. 8 A3,Z=4,Dx= 1. 289g/cm3, Mr = 415. 88,μ=3. 656cm-1,F(000) = 872,R = 0. 057,and RW=0. 070,The lone pair of eletrons of the nitrogen atom out of the ring and that of the phosphorus atom are predominantly in perpendicular conformation. The five-membered ring of 1-p-tosyl-3-p-chlorophenyl-l,3,2-diazaphospholidin-4-one is eventually coplanar.