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12-Nitro-methyl-14-deoxy-andro-graph-olide.

Ji-Cai Quan¹, Jing Chen, Hao Xu

¹College of Science, Nanjing University of Technology, Xinmofan Road No. 5, Nanjing 210009, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online

|January 5, 2011

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This summary is machine-generated.

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The crystal structure of a novel organic compound reveals specific molecular conformations and hydrogen bonding patterns. These interactions influence the molecule's arrangement in the solid state, forming infinite chains.

Area of Science:

Organic Chemistry
Crystallography
Molecular Structure

Background:

The title compound, 3-[2-(6-hydroxy-5-hydroxymethyl-5,8a-dimethyl-2-methylene-perhydro-1-naphthyl)-1-(nitromethyl)ethyl]-2(4H)-furan-one (C21H31NO6), presents a complex molecular architecture.
Understanding the conformational preferences and intermolecular interactions is crucial for predicting material properties.

Purpose of the Study:

To elucidate the three-dimensional structure of the title compound.
To investigate intramolecular and intermolecular hydrogen bonding interactions.
To describe the crystal packing of the molecule.

Main Methods:

Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
Conformational analysis of the cyclohexane rings was performed.

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Hydrogen bonding networks were identified and characterized.

Main Results:

The cyclohexane rings within the molecule adopt chair conformations.
Intramolecular O-H⋯O hydrogen bonding forms a six-membered, non-planar ring with a twist conformation.
Intermolecular O-H⋯O hydrogen bonds link molecules into infinite chains along the crystallographic c axis.

Conclusions:

The study provides detailed insights into the solid-state structure of the title compound.
Hydrogen bonding plays a significant role in organizing the molecules within the crystal lattice.
The observed conformational and packing features are key characteristics of this organic molecule.