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Haoyan Liu¹, Ailan Zou, Hao Zhang

¹State Key Laboratory of Pharmaceutical Biotechnology, School of Life Science, Nanjing University, 22 Hankou Road, Nanjing, 210093, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This summary is machine-generated.

The crystal structure of C(21)H(25)NO(11) reveals a hexopyranosyl ring in a chair conformation with equatorial substituents. An intramolecular hydrogen bond and disordered carbonyl groups were identified.

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Area of Science:

Crystallography
Organic Chemistry
Structural Chemistry

Background:

Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
Hexopyranosyl derivatives are common structural motifs in carbohydrates and pharmaceuticals, necessitating detailed structural analysis.

Purpose of the Study:

To determine the precise crystal structure of the title compound, C(21)H(25)NO(11).
To elucidate the conformational preferences and intermolecular interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to collect diffraction data.
The crystal structure was solved and refined using standard crystallographic software.
Disordered sites were modeled using a split-atom approach.

Main Results:

The hexopyranosyl ring was found to adopt a chair conformation.
All five substituents on the hexopyranosyl ring were observed in equatorial positions.
An intramolecular hydrogen bond was identified between the amino group and a carbonyl group.
Two carbonyl groups exhibited disorder, necessitating refinement with a split model.

Conclusions:

The determined crystal structure provides a detailed molecular model for C(21)H(25)NO(11).
The observed conformation and hydrogen bonding provide insights into the molecule's stability and potential interactions.
The presence of disorder highlights challenges in crystallographic analysis and the need for appropriate modeling techniques.