The Crystal and Molecular Structure of Fargesin

ＴｈｅＣｒｙｓｔａｌａｎｄＭｏｌｅｃｕｌａｒＳｔｒｕｃｔｕｒｅｏｆＦａｒｇｅｓｉｎＭａＹｕ－Ｌｉａｎｇ；ＨａｎＧｕｉ－Ｑｉｕ（ＮａｔｉｏｎａｌＬａｂｏｒａｔｏｒｙｏｆＮａｔｕｒａｌａｎｄＢｉｏｍｉｍｅｔｉｃＤｒｕｇｓ，ＢｅｉｊｉｎｇＭｅｄｉｃａｌＵｎ...     

千解草甲素的晶体和分子结构

千解草(Pygmaeopremna Herbacea)为马鞭草科千解草属植物,分布在中国西南一带,尤以四川南部为多。民间用其茎叶治疗跌打损伤,风湿性关节炎,月经不调,产后瘀血,外感风寒、消化不良等病患,且疗效显著,广为应用。千解草属植物共有五种,均未见有关化学成份的报道。我们从千解草根的乙醚提取物中得到四种晶体,本文报道了具有代表性的千解草甲素的晶体和分子结构(1)。     

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 Structure of γ-Apienes. Crystal and Molecular Structure of Ferocin

The molecular structure of the sesquiterpene humulene ester ferocin isolated from plants of the Ferula genus was determined by x-ray structure analysis. The conformation of the 11-membered γ-humulene ring was analyzed by molecular mechanics. It was found that four energetically similar macrocycle conformations are characteristic of γ-apienes.__________Translated from Khimiya Prirodnykh Soedinenii, No. 2, pp. 125–128, March–April, 2005.     

延胡索乙素的晶体及分子结构

本文报导用直接法测定延胡索乙素游离碱的晶体结构。晶体所属的空间群为P2_12_12_1,每个单胞中含有四个分子,晶胞参数为a=22.296,b=11.795,c=7·452。用块对角矩阵最小二乘方对全部非氢原子坐标及其各向异性温度因子,对氢原子坐标及其各向同性温度因子进行修正,最后R因子为0.045。本文对于分子的某些结构特征作了讨论。     

Crystal and Molecular Structure of Cyanuric Acid

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

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 Phosphoenolpyruvate Salts

Abstract

Phosphoenolpyruvate (PEP) plays central role in the storage and transfer of energy in biological systems. Its free energy of hydrolysis (-58.5 kJ mol^?1) is the highest known for monoesterified phosphate esters. Depending on pH PEP can occur as monoanion, dianion and trianion or as tri-basic acid. Studying PEP salts in different crystal forms provides additional information on its molecular flexibility, phosphate group conjugation with the enolpyruvate residue and kind of binding to different cations.     

Tetraphenylphosphonium Diiodobromide: Crystal and Molecular Structure

Complex formation in systems containing 3-carboxypropyltriphenylphosphonium or tetraphenylphosphonium bromide, molecular iodine, and chloroform solution was compared. The maximum number of iodine molecules coordinated by bromides in the solution was established by spectrophotometric method using a function of average iodine number and the stability constants of the complexes were determined. The diiodobromide [(C₆H₅)₄P]BrI₂ was studied by X-ray diffraction analysis. The ab initio calculations were performed for [Y(R)₄]I₃ (Y = N, P, As; R = CH₃, C₆H₅). The obtained experimental data and the correlations with the results of quantum-chemical calculations revealed that the tetraphenylphosphonium cation binds diiodobromide anions through the terminal halogen atoms with equal probability.     

The Crystal and Molecular Structure of 1-Methyl-1-Thionia-Cyclohexane Iodide

Crystals of 1-methyl-1-thionia-cyclohexane iodide are orthorhombic with space group Pna2₁, a = 18.036, b = 6.611, c = 7.420 Å, Z = 4. The crystal structure was solved by the heavy-atom method. Very strong parameter interactions prevented least-squares refinement of atoms other than S and I. The molecule adopts the chair conformation with the methyl group in equatorial position.     

The Crystal and Molecular Structure of Mercury Fulminate (Knallquecksilber)

A short survey on the fascinating history of mercury fulminate is given. The crystal structure of Hg(CNO)₂ has been determined using single crystal X‐ray diffraction. Mercury fulminate crystallizes in an orthorhombic cell, space group Cmce with a = 5.3549(2), b = 10.4585(5), c = 7.5579(4) Å and Z = 4. The distances and angles in the O‐N≡C‐Hg‐C≡N‐O molecule are Hg‐C 2.029(6) Å, C≡N 1.143(8) Å, N‐O 1.248(6) Å and C‐Hg‐C 180.0(1)°, Hg‐C≡N 169.1(5)°, C≡N‐O 179.7(6)°. Each mercury atom is surrounded by two oxygen atoms from neighbouring Hg(CNO)₂ molecules with a nonbonding distance of Hg···O 2.833(4) Å. The Hg‐C bond lengths in the linear Hg(CNO)₂ molecules are shorter than those in the tetrahedral complex [Hg(CNO)₄]^2?. This refers to a large contribution of the 6s orbital in the Hg‐C bonds of Hg(CNO)₂. The results of the X‐ray powder investigation on Hg(CNO)₂ are also reported.