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Crystal Structure of Guanabenz Acetate 醋酸瓜纳苯酯的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X5
R. Tanaka, N. Hirayama
The crystal of the title antihypertension agent, C8H9Cl2N4·C2H3O2, belongs to space group Pbca with the cell dimensions a = 13.389(5), b = 11.007(6), and c = 17.342(5)A. The final R value is 0.060. The planar hydrazinecarboximidamide moiety is slightly inclined to the phenyl group. The acetate ion plays an important role to connect guanabenz molecules together by hydrogen bonds in the crystal.
标题降压药C8H9Cl2N4·C2H3O2晶体属于Pbca空间群,细胞尺寸a = 13.389(5), b = 11.007(6), c = 17.342(5) a。最终R值为0.060。平面的肼甲氧胺部分稍微向苯基倾斜。醋酸离子在晶体中通过氢键将胍苯基分子连接在一起起着重要的作用。
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引用次数: 2
X-ray Structure of a 3,4-Dihydropyrrolo[1,2-b]pyridazine Derivative 3,4-二氢吡咯[1,2-b]吡啶衍生物的x射线结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X185
M. Caira, F. Dumitrascu, M. Popa
The X-ray structure of the compound dimethyl 2,7-dimethyl-pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate was determined to establish the molecular geometry and conformation of its novel 6,5-bicyclic system. The compound crystallizes in the space group P21/n with a = 7.9910(2)A, b = 13.4005(3)A, c = 11.7950(3)A, β = 90.213(1)°, and Z = 4. A puckering analysis indicated a screw-boat conformation for the six-membered ring with the torsion angle C2-C3-C4-C5 having a magnitude of 34.5(2)°.
测定了化合物二甲基2,7-二甲基吡咯[1,2-b]吡啶-5,6-二羧酸酯的x射线结构,以确定其新型6,5-双环体系的分子几何形状和构象。化合物在P21/n空间群中结晶,a = 7.9910(2) a, b = 13.4005(3) a, c = 11.7950(3) a, β = 90.213(1)°,Z = 4。折环分析表明,该六元环的扭角为34.5(2)°,为螺旋船形。
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引用次数: 0
Crystal Structure of N-2-Methoxyphenyl-2-oxo-5-nitro-1-benzylidene-methylamine n -2-甲氧基苯基-2-氧-5-硝基-1-苄基-甲胺的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X237
H. Tanak, Ferda Erşahin, E. Ağar, O. Büyükgüngör, M. Yavuz
The crystal structure of the title compound, C14H12N2O4, was determined by a single-crystal X-ray diffraction technique, (Fig. 1). The title compound crystallizes in the orthorhombic space group Pca21 with the following unit-cell parameters: a = 18.4391(15)A, b = 4.2710(2)A, c = 32.2187(16)A and V = 2537.3(3)A3. The crystal data were solved with a final R = 0.062 using 2394 independent reflections. There are two molecules in the asymmetric unit. The title compound adopts the keto-amine tautomeric form. In the structure, there are N-H…O and C-H…O intramolecular hydrogen bonds and C-H…O intermolecular hydrogen bonds.
通过单晶x射线衍射技术测定了标题化合物C14H12N2O4的晶体结构(图1)。标题化合物在正交空间群Pca21中结晶,其晶胞参数为:a = 18.4391(15) a, b = 4.2710(2) a, c = 32.2187(16) a, V = 2537.3(3)A3。利用2394个独立反射对晶体数据进行求解,最终R = 0.062。不对称单元中有两个分子。标题化合物采用酮胺互变异构形式。在该结构中,存在N-H…O和C-H…O分子内氢键和C-H…O分子间氢键。
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引用次数: 8
Crystal Structure of 2,4,9-Trimethylpyrido[3,2-c]coumarin 2,4,9-三甲基吡啶[3,2-c]香豆素的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X203
P. Kanwal, V. Gupta, D. I. Brahmbhatt, Ankit R. Kaneria
The title compound, 2,4,9-trimethylpyrido[3,2-c]coumarin, crystallizes in the triclinic space group P1 with the following unit-cell parameters: a = 9.4892(5), b = 10.4245(6), c = 7.7307(4)A, α = 94.556(3), β = 120.824(3), γ = 110.532(3)°, Z = 2. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data, and refined by full-matrix least-squares procedures to a final R-value of 0.0411 for 1658 observed reflections. Molecules are linked into centrosymmetric dimers by means of paired C-H…O hydrogen bonds. The crystal structure is stabilized by a number of π-π stacking interactions.
标题化合物2,4,9-三甲基吡啶[3,2-c]香豆素在三斜空间群P1中结晶,其单位胞参数如下:a = 9.4892(5), b = 10.4245(6), c = 7.7307(4) a, α = 94.556(3), β = 120.824(3), γ = 110.532(3)°,Z = 2。利用单晶x射线衍射数据,通过直接方法求解晶体结构,并通过全矩阵最小二乘法对1658个观测反射的最终r值进行细化,最终r值为0.0411。分子通过配对的C-H…O氢键连接成中心对称的二聚体。晶体结构通过π-π堆叠相互作用得到稳定。
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引用次数: 2
Crystal Structure of 4-Bromobenzohydrazide 4-溴苯并肼的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X103
U. Ashiq, R. Jamal, M. Mahroof-Tahir, A. Keramidas, Z. Maqsood, K. Khan, M. Tahir
The title compound was synthesized and its crystal structure was determined by X-ray diffraction analysis. The compound is monoclinic, space group P21/a with Z = 4. The unit-cell dimensions are a = 12.287(2)A, b = 3.8287(5)A, c = 16.0936(19)A, β = 97.409° and V = 750.77(19)A3. The R value is 0.0313 for 1223 observed reflections. Intermolecular hydrogen bonds of the type N-H…O and N-H…N were observed in the structure.
合成了标题化合物,并通过x射线衍射分析确定了其晶体结构。该化合物为单斜晶,空间群P21/a, Z = 4。单元胞尺寸为a = 12.287(2) a, b = 3.8287(5) a, c = 16.0936(19) a, β = 97.409°,V = 750.77(19)A3。1223次反射的R值为0.0313。在结构中观察到N- h…O和N- h…N型分子间氢键。
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引用次数: 4
Crystal Structure of Bis(4-methoxybenzoylmethylenetriparatolyl-phosphonium μ-Iodo(diiodomercurate)) Complex, C30H30HgI3O2P 双(4-甲氧基苯甲酰亚甲基三对苯二酚-磷μ-碘(二碘氨基磺酸))配合物C30H30HgI3O2P的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X111
S. Sabounchei, V. Jodaian, A. Dadrass, Hassan Nemattalab, H. Khavasi
The crystal structure of a colorless complex of [CH3OC6H4COCH2P(p·tolyl)3]2[Hg2I6] was determined by the X-ray diffraction method. All atoms occupy general positions in the monoclinic space group, P21/n and have the following unit-cell dimensions: a = 11.5933(11)A, b = 22.842(3)A, c = 12.2271(12)A, β = 103.719(8)°, Z = 4 and V = 3145.5(6)A3. The final R value is 0.0582.
用x射线衍射法测定了无色配合物[CH3OC6H4COCH2P(p·托利基)3]2[Hg2I6]的晶体结构。所有原子在单斜空间群P21/n中占据一般位置,具有以下单位胞尺寸:a = 11.5933(11) a, b = 22.842(3) a, c = 12.2271(12) a, β = 103.719(8)°,Z = 4, V = 3145.5(6)A3。最终R值为0.0582。
{"title":"Crystal Structure of Bis(4-methoxybenzoylmethylenetriparatolyl-phosphonium μ-Iodo(diiodomercurate)) Complex, C30H30HgI3O2P","authors":"S. Sabounchei, V. Jodaian, A. Dadrass, Hassan Nemattalab, H. Khavasi","doi":"10.2116/ANALSCIX.24.X111","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X111","url":null,"abstract":"The crystal structure of a colorless complex of [CH3OC6H4COCH2P(p·tolyl)3]2[Hg2I6] was determined by the X-ray diffraction method. All atoms occupy general positions in the monoclinic space group, P21/n and have the following unit-cell dimensions: a = 11.5933(11)A, b = 22.842(3)A, c = 12.2271(12)A, β = 103.719(8)°, Z = 4 and V = 3145.5(6)A3. The final R value is 0.0582.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87285824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Crystal Structure of Bis(1,10-phenanthroline-5,6-dione)rhodium(I) Hexafluorophosphate, [Rh(phen-dione)2]PF6 双(1,10-菲罗啉-5,6-二酮)铑(I)六氟磷酸,[Rh(苯-二酮)2]PF6的合成与晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X287
S. R. Hosseinian, S. Fatemi, H. Hadadzadeh, M. Weil, A. D. Khalaji
The title compound, [Rh(phen-dione)2]PF6, where phen-dione is 1,10-phenanthroline-5,6-dione, crystallizes in the monoclinic space group P21/c (no. 14), with a = 9.5859(4)A, b = 17.6272(8)A, c = 13.5252(6)A, β = 91.025(1)°, V = 2285.02(17)A3, Z = 4, T = 100 K, R(F) = 0.0329, wR(F2) = 0.0894. The coordination polyhedron about the Rh(I) atom is a distorted [RhN4] bisphenoid with two independent phen-dione as ligands.
标题化合物[Rh(苯-二酮)2]PF6,其中苯-二酮是1,10-菲罗啉-5,6-二酮,在单斜空间群P21/c (no. 2)中结晶。a = 9.5859(4) a, b = 17.6272(8) a, c = 13.5252(6) a, β = 91.025(1)°,V = 2285.02(17)A3, Z = 4, T = 100 K, R(F) = 0.0329, wR(F2) = 0.0894。Rh(I)原子的配位多面体是以两个独立的苯二酮为配体的畸变[RhN4]双酚体。
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引用次数: 3
Crystal Structure of ccc-Bis(5-methyl-2-(phenylazo)pyridine)-dichlororuthenium(II) cc-双(5-甲基-2-(苯基偶氮)吡啶)-二氯钌(II)的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X171
K. Hansongnern, Uraiwan Changsaluk, C. Pakawatchai
The title compound, ccc-[Ru(5mazpy)2Cl2] (5mazpy = 5-methyl-2-(phenylazo)pyridine) crystallized in monoclinic, space group P21/c with unit-cell parameters: a = 14.348(1)A, b = 12.705(1)A, c = 13.968(1)A, β = 111.18(1)°, Z = 4. According to the pairs of Cl, N(pyridine), and N(azo) coordinating with the Ru(II) ion, this complex has a cis-cis-cis (ccc) configuration. The Ru-N(azo) distances are relatively shorter than the Ru-N(pyridine) distances, due to strong π-backbonding of the azo moiety.
该化合物ccc-[Ru(5mazpy)2Cl2] (5mazpy = 5-甲基-2-(苯基偶氮)吡啶)在单斜空间群P21/c中结晶,晶胞参数为:a = 14.348(1) a, b = 12.705(1) a, c = 13.968(1) a, β = 111.18(1)°,Z = 4。根据与Ru(II)离子配位的Cl、N(吡啶)和N(偶氮)对,该配合物具有顺-顺-顺(ccc)构型。由于偶氮基团的强π背键作用,使得Ru-N(偶氮)的距离比Ru-N(吡啶)的距离短。
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引用次数: 0
Synthesis and Crystal Structure of a Dimethyltin Derivative of 1,4-Dithioerythritol 1,4-二硫代赤藓糖醇二甲基锡衍生物的合成及晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X37
Chun-lin Ma, Zhifo Guo, Ru-fen Zhang
The title complex, [(CH3)2(HOC2H5)Sn(C4H6O2S2)Sn(HOC2H5)(CH3)2], was synthesized starting from dimethyltin dichloride, 1,4-dithioerythritol and sodium ethoxide. The crystal structure was determined by single-crystal X-ray diffraction. It crystallizes in the monoclinic system, space group P21/n with a = 7.9282(6)A, b = 11.3888(9)A, c = 11.0228(9)A, β = 99.594(3)°, Z = 2, V = 981.36(13)A3. Its crystal structure was determined and refined to a final R = 0.0232 for 1730 independent reflections. The complex is the symmetric dinuclear unit made up of two distorted trigonal bipyramids.
以二氯化二甲基锡、1,4-二硫赤藓糖醇和乙氧基钠为原料合成了标题配合物[(CH3)2(HOC2H5)Sn(C4H6O2S2)Sn(HOC2H5)(CH3)2]。晶体结构通过单晶x射线衍射测定。晶型为单斜晶系,空间群为P21/n, a = 7.9282(6) a, b = 11.3888(9) a, c = 11.0228(9) a, β = 99.594(3)°,Z = 2, V = 981.36(13)A3。它的晶体结构被确定并细化到1730个独立反射的最终R = 0.0232。配合物是由两个扭曲的三角双锥体组成的对称双核单元。
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引用次数: 0
Crystal Structure of a Crown Compound: (S)-2-Isopropyl-N-benzyl-(benzo-monoaza-15-crown-5) 一种冠状化合物的晶体结构:(S)-2-异丙基- n-苄基-(苯并单氮-15-冠-5)
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X107
N. Dogan, S. Özbey, Y. Turgut
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引用次数: 0
期刊
Analytical Sciences: X-ray Structure Analysis Online
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