title: Transferred multipolar atom model for 10β,17β-dihydroxy-17α-methylestr-4-en-3-one dihydrate obtained from the biotransformation of methyloestrenolone.
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.
authors.affiliation: Department of Chemistry, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan.
authors.forename: Muhammad Umer
authors.initials: MU
authors.lastname: Faroque
authors.affiliation: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Sammer
authors.initials: S
authors.lastname: Yousuf
authors.affiliation: Institute of Chemical Sciences, University of Peshawar, Peshawar 25120, Pakistan.
authors.forename: Salman
authors.initials: S
authors.lastname: Zafar
authors.affiliation: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: M Iqbal
authors.initials: MI
authors.lastname: Choudhary
authors.affiliation: Department of Chemistry, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan.
authors.forename: Maqsood
authors.initials: M
authors.lastname: Ahmed
mesh_terms: D001234:Aspergillus niger / Q000737:chemistry / Q000378:metabolism*; D001711:Biotransformation; D018360:Crystallography, X-Ray; D004963:Estrenes / Q000737:chemistry / Q000378:metabolism*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009277:Nandrolone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity
chemical_list: D004963:Estrenes; D009277:Nandrolone; C073330:methylestrenolone
keywords: ELMAM2; biotransformation; crystal structure; estr-4-en-3-one; estrane; independent atom model (IAM); methyloestrenolone; steroids; transferred multipolar atom model