Structure of 21-fluoro-4,9(11)-pregnadiene-3,20-dion-17α-yl acetate, C23H29O4F

Zdzisław Gałdecki; Paweł Grochulski; Zdzisław Wawrzak; William L. Duax; Phyllis D. Strong

doi:10.1007/BF01180111

Structure of 21-fluoro-4,9(11)-pregnadiene-3,20-dion-17α-yl acetate, C₂₃H₂₉O₄F

Zdzisław Gałdecki^*, Paweł Grochulski, Zdzisław Wawrzak, William L. Duax, Phyllis D. Strong

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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Abstract

The crystal and molecular structure of 21-fluoro-4,9(ll)-pregnadiene-3,20-dion-17a-yl acetate has been determined by X-ray diffraction methods;P2₁2₁2₁, a=15.827(4), b=16.912(4), c=7.513(2) Å, Z=4;R=0.062, (R_w=0.065) for 2028 unique observed reflections. The progesterone side chain has an unusual conformation; the C16-C17-C20-O20 torsion angle is 173.1(4)°. Molecular mechanics calculations suggest that this conformation may be cuased by 17 α-acetoxy substituent and the additional double bond between C9 and C11.

Original language	English (US)
Pages (from-to)	441-445
Number of pages	5
Journal	Journal of Crystallographic and Spectroscopic Research
Volume	20
Issue number	5
DOIs	https://doi.org/10.1007/BF01180111
State	Published - Oct 1990

ASJC Scopus subject areas

Structural Biology
Condensed Matter Physics
Spectroscopy

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title = "Structure of 21-fluoro-4,9(11)-pregnadiene-3,20-dion-17α-yl acetate, C23H29O4F",

abstract = "The crystal and molecular structure of 21-fluoro-4,9(ll)-pregnadiene-3,20-dion-17a-yl acetate has been determined by X-ray diffraction methods;P212121, a=15.827(4), b=16.912(4), c=7.513(2) {\AA}, Z=4;R=0.062, (Rw=0.065) for 2028 unique observed reflections. The progesterone side chain has an unusual conformation; the C16-C17-C20-O20 torsion angle is 173.1(4)°. Molecular mechanics calculations suggest that this conformation may be cuased by 17 α-acetoxy substituent and the additional double bond between C9 and C11.",

author = "Zdzis{\l}aw Ga{\l}decki and Pawe{\l} Grochulski and Zdzis{\l}aw Wawrzak and Duax, {William L.} and Strong, {Phyllis D.}",

year = "1990",

month = oct,

doi = "10.1007/BF01180111",

language = "English (US)",

volume = "20",

pages = "441--445",

journal = "Journal of Crystallographic and Spectroscopic Research",

issn = "0277-8068",

publisher = "Springer New York",

number = "5",

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TY - JOUR

T1 - Structure of 21-fluoro-4,9(11)-pregnadiene-3,20-dion-17α-yl acetate, C23H29O4F

AU - Gałdecki, Zdzisław

AU - Grochulski, Paweł

AU - Wawrzak, Zdzisław

AU - Duax, William L.

AU - Strong, Phyllis D.

PY - 1990/10

Y1 - 1990/10

N2 - The crystal and molecular structure of 21-fluoro-4,9(ll)-pregnadiene-3,20-dion-17a-yl acetate has been determined by X-ray diffraction methods;P212121, a=15.827(4), b=16.912(4), c=7.513(2) Å, Z=4;R=0.062, (Rw=0.065) for 2028 unique observed reflections. The progesterone side chain has an unusual conformation; the C16-C17-C20-O20 torsion angle is 173.1(4)°. Molecular mechanics calculations suggest that this conformation may be cuased by 17 α-acetoxy substituent and the additional double bond between C9 and C11.

AB - The crystal and molecular structure of 21-fluoro-4,9(ll)-pregnadiene-3,20-dion-17a-yl acetate has been determined by X-ray diffraction methods;P212121, a=15.827(4), b=16.912(4), c=7.513(2) Å, Z=4;R=0.062, (Rw=0.065) for 2028 unique observed reflections. The progesterone side chain has an unusual conformation; the C16-C17-C20-O20 torsion angle is 173.1(4)°. Molecular mechanics calculations suggest that this conformation may be cuased by 17 α-acetoxy substituent and the additional double bond between C9 and C11.

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ER -

Structure of 21-fluoro-4,9(11)-pregnadiene-3,20-dion-17α-yl acetate, C₂₃H₂₉O₄F

Abstract

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