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Atomic charges of cerbinal
S Laphookhieo1, C Karalai, S Chantrapromma
1Department of Chemistry, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla 90112, Thailand.
Acta Crystallographica. Section C, Crystal Structure Communications
|November 14, 2001
Summary
This study reveals the planar structure of methyl 1-formyl-6-oxa-6H-indene-4-carboxylate. Molecular interactions, including hydrogen bonds, dictate its crystal packing arrangement.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding molecular structure and intermolecular forces is crucial in crystal engineering.
- The indene scaffold is a versatile building block in organic synthesis.
Purpose of the Study:
- To elucidate the crystal structure of methyl 1-formyl-6-oxa-6H-indene-4-carboxylate.
- To investigate the role of intramolecular and intermolecular interactions in its crystal packing.
Main Methods:
- Single-crystal X-ray diffraction analysis.
- Crystallographic data collection and structure refinement.
Main Results:
- The title compound, methyl 1-formyl-6-oxa-6H-indene-4-carboxylate (C(11)H(8)O(4)), exhibits a planar molecular geometry.
- Weak intramolecular C--H...O interactions and a significant intermolecular hydrogen bond were identified.
- These interactions were found to influence the overall crystal packing.
Conclusions:
- The planarity and specific intermolecular interactions are key determinants of the crystal lattice.
- This structural insight contributes to the understanding of indene derivatives and their solid-state behavior.