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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:dateCreated |
1990-3-26
|
| pubmed:abstractText |
C25H38O4.0.5CH4O, Mr = 418.6, monoclinic, P2(1), a = 19.8504 (20), b = 7.3909 (4), c = 15.7998 (18) A, beta = 93.09 (2) degrees, V = 2314.7 (8) A3, Z = 4, D chi = 1.201 Mg m-3, lambda(Cu K alpha) = 1.54184 A, mu = 0.604 mm-1, F(000) = 916, T = 295 K, R = 0.056 for 4946 unique observed reflections. The crystallographic asymmetric unit contains two steroid molecules and a molecule of methanol. All six-membered rings for both molecules have chair conformations. The D ring has a 13 beta-envelope conformation in molecule 1 and a 13 beta, 14 alpha-half-chair conformation in molecule 2. The most significant differences between the crystallographically independent steroids are in the orientation of the H atoms of the C(3) hydroxyl groups and the conformations of the propionate side chains. When the crystallographically observed molecules are subjected to energy minimization their respective hydroxyl H-atom orientations are retained, but the D rings of both molecules refine to a common 13 beta,14 alpha-half-chair conformation and a significantly different orientation of the C(17) propionate side chain is generated. A comparison with other C(17)-ester-bearing steroids suggests that the energy minimization fails to simulate fully all intramolecular interactions.
|
| pubmed:grant | |
| pubmed:language |
eng
|
| pubmed:journal | |
| pubmed:citationSubset |
IM
|
| pubmed:chemical | |
| pubmed:status |
MEDLINE
|
| pubmed:month |
Aug
|
| pubmed:issn |
0108-2701
|
| pubmed:author | |
| pubmed:issnType |
Print
|
| pubmed:day |
15
|
| pubmed:volume |
44 ( Pt 8)
|
| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
|
| pubmed:pagination |
1430-3
|
| pubmed:dateRevised |
2007-11-14
|
| pubmed:meshHeading | |
| pubmed:year |
1988
|
| pubmed:articleTitle |
Structure of 1 alpha,3 alpha-trimethylene-2',5-epoxyandrostane-3 beta, 17 beta-diol 17-propionate methanol solvate (1/0.5).
|
| pubmed:affiliation |
Medical Foundation of Buffalo, Inc., New York 14203.
|
| pubmed:publicationType |
Journal Article,
Research Support, U.S. Gov't, P.H.S.,
Research Support, Non-U.S. Gov't
|