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Structure of a 2,6-pyridinophane
G R Newkome1, T Kawato, F R Fronczek
1Department of Chemistry, University of South Florida, Tampa 33620.
Acta Crystallographica. Section C, Crystal Structure Communications
|February 15, 1991
Summary
This study details the crystal structure of a novel tetraoxadiaza compound, C14H14N2O4. The molecule exhibits an anti conformation with extended ethylene glycol chains, confirmed by X-ray diffraction analysis.
Area of Science:
- Crystallography
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional structure of complex organic molecules is crucial for predicting their properties and potential applications.
- Macrocyclic compounds containing heteroatoms offer diverse structural motifs and functionalities.
Purpose of the Study:
- To elucidate the crystal structure and molecular conformation of 2,5,11,14-Tetraoxa-19,20-diazatricyclo-[13.3.1.1(6,10)] icosa-1(19),6,8,10(20),15,17-hexaene.
- To analyze the molecular geometry, including bond lengths, angles, and torsion angles, to understand intra-molecular interactions.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- The crystal system was identified as monoclinic with space group P2(1)/c.
- Unit cell parameters and crystallographic data were collected and refined.
Main Results:
- The compound crystallizes in the monoclinic space group P2(1)/c with Z=2.
- The molecule resides on an inversion center, adopting an anti or stepped conformation.
- Ethylene glycol chains are fully extended, with near-zero torsion angles (1.6(2) and -2.3(2) degrees) about the ring-O bonds.
Conclusions:
- The detailed crystal structure provides a precise three-dimensional model of the molecule.
- The observed conformation suggests specific packing arrangements and potential intermolecular interactions in the solid state.
- This structural information is vital for further studies on the compound's chemical reactivity and physical properties.