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Elucidation of Crystallization Process and Crystal Engineering of Conglomerates

Research Project

Project/Area Number 04650751
Research Category

Grant-in-Aid for General Scientific Research (C)

Allocation TypeSingle-year Grants
Research Field 有機工業化学
Research InstitutionThe University of Tokyo

Principal Investigator

SAIGO Kazuhiko  The University of Tokyo, Faculty of Engineering, Professor, 工学部, 教授 (80016154)

Project Period (FY) 1992 – 1993
Project Status Completed (Fiscal Year 1993)
Budget Amount *help
¥2,100,000 (Direct Cost: ¥2,100,000)
Fiscal Year 1993: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1992: ¥1,100,000 (Direct Cost: ¥1,100,000)
KeywordsCrystal Engineering / Crystal Structural Analysis / Conglomerate / Optical Resolution / Racemate / Racemic Compound / ジアステレオマー塩 / X線結晶構造解析 / 水素結合ネットワーク / らせん状カラム / 構造相関
Research Abstract

It is known that a few salts consisting of a chiral amine and an achiral carboxylic acid crystallize into conglomerates. This project aimed to elucidate the factor and to establish a guideline for converting racemates into conglomerate crystals. By means of crystal structural analysis of a large number of primary ammonium carboxylates, we tried to extract the characteristic structural feature of conglomerate crystals. As a result, for the most part of the salt crystals, acid and amine components make a column constructed by hydrogen bonds, and the crystals were made up from these columns. The column could be classified into two categories ; one is characterized by a two-fold screw axis and others by centrosymmetry. In the case of conglomerate salts, only the former is possible, while the two types of columns exist in a competitive probability in achiral salts or racemic compound salts. When a racemate formed centrosymmetric columns, the salt could be a racemic compound. In contrast, when a racemate formed helical columns, a conglomerate can be formed by gathering the columns having the same chirality. However, a racemic compound is also possible even in this case by gathering the enantiomeric columns in 1 : 1 ratio. These two types of structures can be seen in racemic compound salts in a competitive probability. The factors influencing the potential energies between these two types of packing are the shape of column and van der Waals potential, and would be estimated by computational methodology such as molecular mechanics.
The primary factor for the formation of a conglomerate crystal by derivatization of a chiral amine to a salt with an achiral carboxylic acid could be attributable to the formation of optically active, helical column. The estimation for the formation of a conglomerate crystal with computational methodology is a prospective subject.

Report

(3 results)
  • 1993 Annual Research Report   Final Research Report Summary
  • 1992 Annual Research Report
  • Research Products

    (7 results)

All Other

All Publications (7 results)

  • [Publications] K.Sakai: "Habit Modification of a Diastereomeric Salt with an Additive in Optical Resolution" Bull.Chem.Soc.Jpn.65. 1747-1750 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] K.Sakai: "Optical Resolution of 1-(3-Methoxyphenyl)ethylamine with Enantiomerically Pure Mandelic Acid,and the Crystal Structure of Less-Soluble Diastereomeric Salt" Bull.Chem.Soc.Jpn.66. 3414-3418 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] K.Sakai, Y.Maekawa, K.Saigo, M.Sukegawa, H.Murakami, and H.Nohira: ""Habit Modification of a Diastereomeric Salt with an Additive in Optical Resolution"" Bull.Chem.Soc.Jpn.65. 1747-1750 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] K.Sakai, Y.Hashimoto, K.Kinbara, K.Saigo, H.Murakami, and H.Nohira: ""Optical Resolution of 1-(3-Methoxyphenyl)ethylamine with Enantiomerically Pure Mandelic Acid, and the Crystal Structure of Less-Soluble Diastereomeric Salt"" Bull.Chem.Soc.Jpn.66. 3414-3418 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] K.Sakai: "Habit Modification of a Diastereomeric Salt with an Additive in Optical Resolution" Bull.Chem.Soc.Jpn.65. 1747-1750 (1992)

    • Related Report
      1993 Annual Research Report
  • [Publications] K.Sakai: "Optical Resolution of 1-(3-Methoxyphenyl)ethylamine with Enantiomerically Pure Mandelic Acid,and the Crystal Structure of Less-Soluble Diastereomeric Salt" Bull.Chem.Soc.Jpn.66. 3414-3418 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] Kenichi Sakai: "Habit Modification of a Diastereomeric Salt with an Additire in Optical Resolution" Bulletin of the Chemical Society of Japan. 65. 1747-1750 (1992)

    • Related Report
      1992 Annual Research Report

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Published: 1992-04-01   Modified: 2016-04-21  

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