Crystal structure of bis­­[3-meth­­oxy-17β-estra-1,3,5(10)-trien-17-yl] oxalate

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Abstract

In the title compound, C40H50O6, a symmetrical steroid oxalate diester, the dihedral angle between the CO2 planes of the oxalate linker is 61.5 (5)° and the C-C bond length is 1.513 (6) Å. The steroid B, C and D rings adopt half-chair, chair and envelope conformations, respectively, in both halves of the mol-ecule, which adopts an overall shallow V-shaped conformation. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming a three-dimensional network.

Original languageEnglish
Pages (from-to)62-64
Number of pages3
JournalActa Crystallographica Section E: Structure Reports Online
Volume70
Issue number8
Early online date19 Jul 2014
DOIs
Publication statusPublished - 1 Aug 2014

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Trientine
steroids
Oxalates
oxalates
seats
Conformations
Crystal structure
Steroids
crystal structure
Bond length
Dihedral angle
dihedral angle
envelopes
Crystals
rings
crystals

Keywords

  • Crystal structure
  • Oxalate
  • Diester
  • Steroid
  • Conformation

Cite this

@article{e97a9dc38b3949da9977986ad58a7953,
title = "Crystal structure of bis­­[3-meth­­oxy-17β-estra-1,3,5(10)-trien-17-yl] oxalate",
abstract = "In the title compound, C40H50O6, a symmetrical steroid oxalate diester, the dihedral angle between the CO2 planes of the oxalate linker is 61.5 (5)° and the C-C bond length is 1.513 (6) {\AA}. The steroid B, C and D rings adopt half-chair, chair and envelope conformations, respectively, in both halves of the mol-ecule, which adopts an overall shallow V-shaped conformation. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming a three-dimensional network.",
keywords = "Crystal structure, Oxalate, Diester, Steroid, Conformation",
author = "Harrison, {William T. A.} and Lutfun Nahar and Turner, {Alan B.}",
note = "We thank the EPSRC National Crystallography Service (University of Southampton) for the data collection.",
year = "2014",
month = "8",
day = "1",
doi = "10.1107/S1600536814009349",
language = "English",
volume = "70",
pages = "62--64",
journal = "Acta Crystallographica Section E: Structure Reports Online",
issn = "1600-5368",
publisher = "International Union of Crystallography",
number = "8",

}

TY - JOUR

T1 - Crystal structure of bis­­[3-meth­­oxy-17β-estra-1,3,5(10)-trien-17-yl] oxalate

AU - Harrison, William T. A.

AU - Nahar, Lutfun

AU - Turner, Alan B.

N1 - We thank the EPSRC National Crystallography Service (University of Southampton) for the data collection.

PY - 2014/8/1

Y1 - 2014/8/1

N2 - In the title compound, C40H50O6, a symmetrical steroid oxalate diester, the dihedral angle between the CO2 planes of the oxalate linker is 61.5 (5)° and the C-C bond length is 1.513 (6) Å. The steroid B, C and D rings adopt half-chair, chair and envelope conformations, respectively, in both halves of the mol-ecule, which adopts an overall shallow V-shaped conformation. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming a three-dimensional network.

AB - In the title compound, C40H50O6, a symmetrical steroid oxalate diester, the dihedral angle between the CO2 planes of the oxalate linker is 61.5 (5)° and the C-C bond length is 1.513 (6) Å. The steroid B, C and D rings adopt half-chair, chair and envelope conformations, respectively, in both halves of the mol-ecule, which adopts an overall shallow V-shaped conformation. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming a three-dimensional network.

KW - Crystal structure

KW - Oxalate

KW - Diester

KW - Steroid

KW - Conformation

U2 - 10.1107/S1600536814009349

DO - 10.1107/S1600536814009349

M3 - Article

VL - 70

SP - 62

EP - 64

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

SN - 1600-5368

IS - 8

ER -