Dimer and Superstructure of the Active Form of a Vitamin D3, 1α,24(R)Dihydroxy-vitamin D3 Monohydrate, C27O3H44・H2O

• KOYANO Kazuo

  Biomedical Research Institute, Teijin Ltd.

• SAITOH Yohichi

  Iwakuni Plant of Pharmaceuticals, Teijin, Ltd.

• OSHIDA Jyunnichi

  Iwakuni Plant of Pharmaceuticals, Teijin, Ltd.

• TAKIMOTO-KAMIMURA Midori

  Biomedical Research Institute, Teijin Ltd.

書誌事項

タイトル別名

• Dimer and Superstructure of the Active Form of a Vitamin D3. 1.ALPHA.,24(R)Dihydroxy-vitamin D3 Monohydrate, C27O3H44 H2O.
• Dimer and Superstructure of the Active Form of a Vitamin D3 1 アルファ 24 R Dihydroxy vitamin D3 Monohydrate C27O3H44 H2O

抄録

The crystals of 1α, 24(R)dihydroxy-vitamin D₃ monohydrate, C₂₇O₃H₄₄·H₂O are orthorhombic in the space group P2₁2₁2₁ with cell dimensions a=25.719, b=42.572, c=9.851 Å and Z=16. The asymmetric unit consists of two subunits with b/8, and each subunit contains a dimer in which two molecules are hydrogen-bonded through water molecules into non-crystallographical symmetry of C₂. The two-fold axes are the straight lines, x=1/2, z=0.256 and x=1/2, z=0.623. The two dimers are the same in the rigid ring part, but differ in the conformation of the flexible chains. The dimers further make C₂ symmetry between the rigid ring parts to form a superstructure, and the two-fold axis of the straight line, y=1/8, z=0.435 goes through a point that is a little apart from the hypercenter (1/2, 1/8, 1/2). The structure was solved by integrated Patterson and direct methods and refined on F_o² under restraints. The final R₁ is 0.228 on F_o for 1623 reflections with F_o>3σ, resolutions 1.0-3.0 Å, 313 restraints, 490 parameters and average U_eq=0.120. Not all the atoms of the chains appeared nor the hydrogen atoms. The missing atoms of the dimer were modeled from another pair molecule by C₂ symmetry and hydrogen atoms were added. The structure of the dimer was optimized by ab initio molecular orbital of HF/6-31G^*.

収録刊行物

• ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ

  ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ 49 (3), 305-311, 2001

  公益社団法人 日本薬学会

キーワード

• superstructure
• vitamin D
• dimer
• crystal structure
• active form
• ab initio molecular orbital

詳細情報

• CRID: 1390001204163979520
• NII論文ID: 110003615892
• NII書誌ID: AA00602100
• DOI: 10.1248/cpb.49.305
• COI: 1:CAS:528:DC%2BD3MXhs1OhsLg%3D
• ISSN: 13475223
• ISSN: 00092363
• NDL書誌ID: 5683006
• PubMed: 11253921
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I5683006
• Web Site: http://www.jstage.jst.go.jp/article/cpb/49/3/49_3_305/_pdf
• 本文言語コード: en
• データソース種別:
  • JaLC
  • NDL
  • Crossref
  • PubMed
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可