Crystal and Molecular Structure of Cyanuric Acid

ＣｒｙｓｔａｌａｎｄＭｏｌｅｃｕｌａｒＳｔｒｕｃｔｕｒｅｏｆＣｙａｎｕｒｉｃＡｃｉｄＣｈｅｎＣｈａｎｇ－Ｚｈａｎｇ；ＳｈｉＪｉａｎ－ＱｉｕＬｉｎＺｈｏｕ－Ｂｉｎ；ＧａｏＤｏｎｇ－Ｓｈｏｕ；ＨｕａｎｇＸｉａｏ－Ｙｉｎｇ；ＬｉＤｉｎｇ（ＦｕｊｉａｎＩｎｓ...     

Crystal and Molecular Structure of OMPCTF

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

Molecular and Crystal Structure of Cinnam ylidene Acetophenone

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

Crystal and Molecular Structure of 4-Phenyl-cyclohexanone Semicarbazone

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

Molecular and Crystal Structure of 7—Hydroxy—6,8—dimethoxyl—coumarin

1　ＩＮＴＲＯＤＵＣＴＩＯＮＣｏｕｍａｒｉｎｉｓｏｎｅｋｉｎｄｏｆｔｈｅｌａｃｔｏｎｅｏｆｏｒｔｈｏ ｈｙｄｒｏｘｙｌｃａｓｓｉａａｃｉｄ .Ｉｔｃｏｍｐｏｓｅｓａｌａｒｇｅｎｕｍｂｅｒｏｆｃｏｕｍａｒｉｃｄｅｒｉｖａｔｅｓｅｒｉｅｓｂｅｃａｕｓｅｏｆｔｈｅｄｉｆｆｅｒｅｎｔｐｏｓｉｔｉｏｎｓ,ｋｉｎｄｓａｎｄｎｕｍｂｅｒｓｏｆｔｈｅｓｕｂｓｔｉｔｕｅｎｔｇｒｏｕｐｓｗｈｉｃｈｌｉｎｋｕｐｗｉｔｈｔｈｅａｒｏｍａｔｉｃａｎｄｌａｃｔｏｎｅｒｉｎｇｓ[1 ,2 ,3] .Ｔｈｉｓｋｉｎｄｏｆｃｏｍｐｏｕｎｄｓｅｘ…     

Crystal and Molecular Structure of Hexahydro-2-(Nitro-Benzoylmethylene)Pyrimidine

1INTRODUCTIONHeterocyclicketeneaminalsareversatilestartingmaterialsforthesynthesisofawidevarietyofnewheterocyclesandfusedheterocycles.Thus,thesynthesisandre-actionofheterocyclicketeneaminalshavegivenrisetomuchattention[18i.Recentlynitrationofheterocyclicketeneaminalswasstudied[9i.Wehavepreparedhexahydro-2-(nitro-benzoylmethylene)pyrimidi(1).ItscrystalstructurehasbeendeterminedbyX-raydiffractionmethodandthemolecularstructureisdiscussed.2EXPERIMENTALThesinglecrystalofhexahydro-2-(nitr…     

Synthesis and X-ray Crystal Structure of a New Molecular Clip

The synthesis and X-ray crystal structure of a new molecular clip 2 was reported. It （C24H24N4O2, Mr = 400.47） crystallizes in the space group C2/c with a = 15.587（2）, b = 8.5805（12）, c = 15.259（2） A, β = 102.448（3）°, V= 1992.9 （5）A63, Z = 4, Dc = 1.335 g/cm63,μ = 0.087 mm^-1 and F（000） = 848. It remains monomeric in the crystal and a tape-like structure is formed in the crystal structure of molecular clip. The most unusual structural feature of 2 is the boat conformation of its cyclohexyl ring imposed by the ring fusion at C（9）-C（9a）.     

Molecular and Crystal Structure of 4-Amino-4'-Nitrodiphenyl Ether

1　ＩＮＴＲＯＤＵＣＴＩＯＮＴｈｅｏｒｇａｎｉｃｓｅｃｏｎｄｏｒｄｅｒｎｏｎｌｉｎｅａｒｏｐｔｉｃａｌ(ＮＬＯ)ｍａｔｅｒｉａｌｓｈａｖｅｂｅｅｎｐａｉｄｍｏｒｅａｎｄｍｏｒｅａｔｔｅｎｔｉｏｎｓｂｅｃａｕｓｅｏｆｔｈｅｉｒｉｍｐｏｒｔａｎｔａｐｐｌｉｃａｔｉｏｎｓｉｎｏｐｔｏｅｌｅｃｔｒｏｎｉｃｓｔｅｃｈｎｏｌｏｇｙｆｉｅｌｄｓ.[1～3]Ｔｈｅｉｒｓｅｃｏｎｄｈａｒｍｏｎｉｃｇｅｎｅｒａｔｉｏｎ(ＳＨＧ)ｅｆｆｉｃｉｅｎｃｉｅｓｕｓｕａｌｌｙｅｘｃｅｅｄｔｈｏｓｅｏｆｃｏｍｍｏｎｌｙｕｓｅｄｉｎｏｒｇ…     

meso－5，10，15，20－四（3，4，5－三甲氧基苯基）卟啉的晶体和分子结构

用Ｘ－射线测定了ｍｅｓｏ－５，１０，１５，２０－四（３，４，５－三甲氧基苯基）卟啉的溶剂（正庚烷）合物（ＴＴＯＭＰＰ·２Ｃ＿７Ｈ＿（１６））的晶体结构。实验表明，该化合物（Ｃ＿（７０）Ｈ＿（８６）Ｎ＿４Ｏ＿（１２））的晶体属三斜晶系，空间群Ｐ１，ａ＝８．７４９（６），ｂ＝１５．１２９（６），ｃ＝１６．４４９（３），ａ＝６０．０７（３），β＝７０．６４（４），γ＝８１．７０（５），Ｖ＝１７７９．６，Ｍ＿ｒ＝１１７５．４９，Ｚ＝１，Ｄ＿ｃ＝１．０９７ｇ／ｃｍ￣３，μ＝０．６９７ｃｍ￣（－１），Ｆ（０００）＝６３０。讨论了卟啉环上取代基的电子和立体效应及卟啉与铁（Ⅲ）离子配位后铁（Ⅲ）离于对卟啉结构参数的影响。     

Crystal,Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives

The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, l-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitroindoline, and l-acetyl-5-bromo-7-nitro-indol. Molecular orbital calculations are performed for these compounds and two related species.     

Crystal and Molecular Structure of 5-Acetylamino-3-nitro-1,2,4-triazole

This paper reports on an X-ray diffraction study of 5-acetylamino-3-nitro-1,2,4-triazole. Monoclinic crystals, space group P2_1/c; a=8.2079(7), b=13.096(1), c=13.650(1) , =100.64(1)°. Two independent molecules are identical in conformation and both have an N–H···sO intramolecular hydrogen bond; the difference lies in their interactions with neighbors. In molecule A, the acetyl oxygen atom and all nitrogen atoms (except those of the amino group) are involved in the intermolecular hydrogen bonds; in molecule B, these hydrogen bonds are formed by only two NH groups in addition to the above oxygen. The crystal structure of the title compound is compared with that of 5-amino-3-nitro-1,2,4-triazole.     

meso－5，10，15，20－四（3，4，5－三甲氧基苯基）卟啉的晶体和分子结构

用Ｘ－射线测定了ｍｅｓｏ－５，１０，１５，２０－四（３，４，５－三甲氧基苯基）卟啉的溶剂（正庚烷）合物（ＴＴＯＭＰＰ·２Ｃ＿７Ｈ＿（１６））的晶体结构。实验表明，该化合物（Ｃ＿（７０）Ｈ＿（８６）Ｎ＿４Ｏ＿（１２））的晶体属三斜晶系，空间群Ｐ１，ａ＝８．７４９（６），ｂ＝１５．１２９（６），ｃ＝１６．４４９（３），ａ＝６０．０７（３），β＝７０．６４（４），γ＝８１．７０（５），Ｖ＝１７７９．６，Ｍ＿ｒ＝１１７５．４９，Ｚ＝１，Ｄ＿ｃ＝１．０９７ｇ／ｃｍ￣３，μ＝０．６９７ｃｍ￣（－１），Ｆ（０００）＝６３０。讨论了卟啉环上取代基的电子和立体效应及卟啉与铁（Ⅲ）离子配位后铁（Ⅲ）离于对卟啉结构参数的影响。     

Crystal and Molecular Structure of Di－chloro－bis（р－methylphenylbutylsulfide） Palladium（Ⅱ）

ＣｒｙｓｔａｌａｎｄＭｏｌｅｃｕｌａｒＳｔｒｕｃｔｕｒｅｏｆＤｉ－ｃｈｌｏｒｏ－ｂｉｓ（р－ｍｅｔｈｙｌｐｈｅｎｙｌｂｕｔｙｌｓｕｌｆｉｄｅ）Ｐａｌｌａｄｉｕｍ（Ⅱ）￥ＧｕｏＳｏｎｇ－Ｓｈａｎ；ＣｕｉＬｉ；ＷａｎｇＨａｎｇ－Ｚｈａｎｇ；ＱｉａｎＰｕ（...     

新型对称联苯双酯类液晶材料的合成和晶体结构

设计并合成了4个对称联苯双酯类液晶化合物,化合物结构通过红外和核磁表征,它们的介晶性通过差示扫描量热仪(DSC),X射线衍射仪(XRD)和热台偏光显微镜(POM)进行了研究.并测定了4,4'-3,3',5,5'-四甲基联苯-二(4-甲基苯甲酸酯)(Ⅲa)的单晶结构,结果显示:晶体属于单斜晶系,P21/c空间群,晶胞参数为a=18.525(3)(A),b=12.196(2)(A),c=12.195(2)(A),β=97.142(2)°,V=2733.7(9)(A)3,Z=4,Dc=1.163 Mg/m3,R=0.0521,Rw=0.1161.化合物均为热致型互变液晶,并讨论了氧原子、不饱和端基和端基链长对介晶性的影响.     

Crystal and Molecular Structure ofN—（Pyridin—2—yl—carbonyl）—2—ethoxycarbonyl—benzene sulfonamide

1 INTRODUCTION The sulfonylurea herbicides have been well known for their exceptional low dosage, good crop selectivity and low mammalian toxicity. They can block the biosynthesis of branched amino acids by inhibiting ALS enzyme in plants so as to inhibit weeds. Levitt G. divided the structure of sulfonylurea into three parts: (1) aryl group, (2) bridge and (3) heterocycle[1]. Later Ort et al. modified the bridge by omitting moiety NH in the bridge, synthesized N-(substituted pyrimid…     

Synthesis and Crystal Structure of Carvedilol

1INTRODUCTI0NCarvedilol,1-(4-carbazolyloxy)-3-[2-methoxyphenoxy)ethylaminoj-2-propanol,isanewgblockingandvasodilatingagent"'.IthadsynthesizedbyF.Wiedemannetalt23.Howeverthereportaboutcrystalstructureofcarvedilolhasnotbeenseen.Inthispaper,wediscussthecrystalstructureofthecarvedilolsynthe-sized[2ibythereacti0nof4-(2,3-ex0xypropoxy)-carbazoleand2-(2-methoxyphe-noxy)ethylamine.Sinceknowledgeofthemolecularandcrystalstructureofcarvedil0lwasconsideredusefulforunderstandingthemechanismoftheactio…     

乙醇胺合三（2－呋喃基）硼烷的分子和晶体结构

标题化合物乙醇胺合三（２－呋喃基）硼烷Ｃ＿（１４）Ｈ＿（１６）ＢＮＯ（Ｍｒ＝２７３．１０）的晶体属单斜晶系，空间群为Ｐ２＿１／ｃ，晶胞参数ａ＝１０．０５３（２），ｂ＝８．２１１（９），ｃ＝１６．５０９（２），β＝９５．０９°，Ｖ＝１３５７．３（７），Ｚ＝４，Ｄ＿ｃ＝１．３３ｇ／ｃｍ￣３，μ（ＭｏＫα）＝０．９０１ｃｍ￣（－１）。结构的偏离因子Ｒ＝０．０４５，Ｒ＿ｗ＝０．０４９。结构测定表明，呋喃环对硼原子的π电子反馈导致Ｂ─Ｃ键长极明显地缩短。由此可解释呋喃环与硼成键时所特有的共生倾向。     

乙醇胺合三（2－呋喃基）硼烷的分子和晶体结构

标题化合物乙醇胺合三（２－呋喃基）硼烷Ｃ＿（１４）Ｈ＿（１６）ＢＮＯ（Ｍｒ＝２７３．１０）的晶体属单斜晶系，空间群为Ｐ２＿１／ｃ，晶胞参数ａ＝１０．０５３（２），ｂ＝８．２１１（９），ｃ＝１６．５０９（２），β＝９５．０９°，Ｖ＝１３５７．３（７），Ｚ＝４，Ｄ＿ｃ＝１．３３ｇ／ｃｍ￣３，μ（ＭｏＫα）＝０．９０１ｃｍ￣（－１）。结构的偏离因子Ｒ＝０．０４５，Ｒ＿ｗ＝０．０４９。结构测定表明，呋喃环对硼原子的π电子反馈导致Ｂ─Ｃ键长极明显地缩短。由此可解释呋喃环与硼成键时所特有的共生倾向。     

Synthesis and Crystal Structure of p-Ferrocenylethylbenzoate

1 INTRODUCTION In the last decade the chemistry of ferrocene and the design of new compounds containing fer- rocene have received much attention, associated with the utility of these compounds in many fields such as organic synthesis, homogeneous cata…     

雷酚萜醇的结构研究

雷酚萜醇属雷公藤二萜类化合物。雷公藤(Tripterygium wilfordii Hook f)系卫矛科(Celastraceae)雷公藤属植物。民间用于治疗风湿病、抗炎、抗肿瘤及抑制免疫系统等。