Structure of 9α, 11β-dichloro-4-pregnene-3,20-dione, C21H28O2Cl2

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

doi:10.1007/BF01185392

Structure of 9α, 11β-dichloro-4-pregnene-3,20-dione, C₂₁H₂₈O₂Cl₂

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

Department of Structural Biology

Lodz University of Technology
Hauptman-Woodward Medical Research Institute, Inc.

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

Abstract

The crystal and molecular structure of 9α, 11 β-dichloro-4-pregnene-3,20-dione, C₂₁H₂₈O₂C1₂, has been determined:M_r=383.4, P3₁, a=7.358(2), c=30.137(20) Å, V_c=1413(2)Å³, Z=3, D_x=1.35 g cm^-3, λ(Mo Kα)=0.71073Å, μ=3.6 cm^-1, F(000)=612, T≈80K, R=0.060, R_w=0.052 for 2376 unique observed reflections. The steroid skeleton exhibits a flattening of the A ring relative to the rest of the molecule caused by halogen substituents. The title compound has a very high relative binding affinity for the rabbit uterine progesterone receptor. The high binding affinity may result from the flattening of the A ring relative to the rest of the steroid skeleton.

Original language	English
Pages (from-to)	569-576
Number of pages	8
Journal	Journal of Crystallographic and Spectroscopic Research
Volume	19
Issue number	3
DOIs	https://doi.org/10.1007/BF01185392
State	Published - Jun 1989

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@article{11a0fe5e44c2422491903b1502280ab3,

title = "Structure of 9α, 11β-dichloro-4-pregnene-3,20-dione, C21H28O2Cl2",

abstract = "The crystal and molecular structure of 9α, 11 β-dichloro-4-pregnene-3,20-dione, C21H28O2C12, has been determined:Mr=383.4, P31, a=7.358(2), c=30.137(20) {\AA}, Vc=1413(2){\AA}3, Z=3, Dx=1.35 g cm-3, λ(Mo Kα)=0.71073{\AA}, μ=3.6 cm-1, F(000)=612, T≈80K, R=0.060, Rw=0.052 for 2376 unique observed reflections. The steroid skeleton exhibits a flattening of the A ring relative to the rest of the molecule caused by halogen substituents. The title compound has a very high relative binding affinity for the rabbit uterine progesterone receptor. The high binding affinity may result from the flattening of the A ring relative to the rest of the steroid skeleton.",

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 = "1989",

month = jun,

doi = "10.1007/BF01185392",

language = "English",

volume = "19",

pages = "569--576",

journal = "Journal of Crystallographic and Spectroscopic Research",

issn = "0277-8068",

number = "3",

}

TY - JOUR

T1 - Structure of 9α, 11β-dichloro-4-pregnene-3,20-dione, C21H28O2Cl2

AU - Gałdecki, Zdzisław

AU - Grochulski, Paweł

AU - Wawrzak, Zdzisław

AU - Duax, William L.

AU - Strong, Phyllis D.

PY - 1989/6

Y1 - 1989/6

N2 - The crystal and molecular structure of 9α, 11 β-dichloro-4-pregnene-3,20-dione, C21H28O2C12, has been determined:Mr=383.4, P31, a=7.358(2), c=30.137(20) Å, Vc=1413(2)Å3, Z=3, Dx=1.35 g cm-3, λ(Mo Kα)=0.71073Å, μ=3.6 cm-1, F(000)=612, T≈80K, R=0.060, Rw=0.052 for 2376 unique observed reflections. The steroid skeleton exhibits a flattening of the A ring relative to the rest of the molecule caused by halogen substituents. The title compound has a very high relative binding affinity for the rabbit uterine progesterone receptor. The high binding affinity may result from the flattening of the A ring relative to the rest of the steroid skeleton.

AB - The crystal and molecular structure of 9α, 11 β-dichloro-4-pregnene-3,20-dione, C21H28O2C12, has been determined:Mr=383.4, P31, a=7.358(2), c=30.137(20) Å, Vc=1413(2)Å3, Z=3, Dx=1.35 g cm-3, λ(Mo Kα)=0.71073Å, μ=3.6 cm-1, F(000)=612, T≈80K, R=0.060, Rw=0.052 for 2376 unique observed reflections. The steroid skeleton exhibits a flattening of the A ring relative to the rest of the molecule caused by halogen substituents. The title compound has a very high relative binding affinity for the rabbit uterine progesterone receptor. The high binding affinity may result from the flattening of the A ring relative to the rest of the steroid skeleton.

UR - https://www.scopus.com/pages/publications/34249975862

U2 - 10.1007/BF01185392

DO - 10.1007/BF01185392

M3 - Article

AN - SCOPUS:34249975862

SN - 0277-8068

VL - 19

SP - 569

EP - 576

JO - Journal of Crystallographic and Spectroscopic Research

JF - Journal of Crystallographic and Spectroscopic Research

IS - 3

ER -

Structure of 9α, 11β-dichloro-4-pregnene-3,20-dione, C₂₁H₂₈O₂Cl₂

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