We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Transferred multipolar atom model for 10β,17β-dihydroxy-17α-methylestr-4-en-3-one dihydrate obtained from the biotransformation of methyloestrenolone.
- Authors
Faroque, Muhammad Umer; Ahmed, Maqsood; Yousuf, Sammer; Choudhary, M. Iqbal; Zafar, Salman
- Abstract
Biotransformation is the structural modification of compounds using enzymes as the catalysts and it plays a key role in the synthesis of pharmaceutically important compounds. 10β,17β-Dihydroxy-17α-methylestr-4-en-3-one dihydrate, C19H28O3·2H2O, was obtained from the fungal biotransformation of methyloestrenolone. The structure was refined using the classical independent atom model (IAM) and a transferred multipolar atom model using the ELMAM2 database. The results from the two refinements have been compared. The ELMAM2 refinement has been found to be superior in terms of the refinement statistics. It has been shown that certain electron-density-derived properties can be calculated on the basis of the transferred parameters for crystals which diffract to ordinary resolution.
- Subjects
FUNGAL biotechnology; ATOMIC models; CATALYSTS
- Publication
Acta Crystallographica Section C: Structural Chemistry, 2016, Vol 72, Issue 5, p398
- ISSN
2053-2296
- Publication type
Article
- DOI
10.1107/S2053229616005441