(4S,5S)-2-(2-Bromo-phen-yl)-1,3-dioxolane-4,5-dicarboxamide
Hua-Quan Liu1, De-Cai Wang, Wei Xu
1State Key Laboratory of Materials-Oriented Chemical Engineering, College of Life Science and Pharmaceutical Engineering, Nanjing University of Technology, Xinmofan Road No. 5 Nanjing, Nanjing 210009, People's Republic of China.
Summary
This study details the crystal structure of a bromo-phenyl compound, C(11)H(11)BrN(2)O(4). Molecular analysis reveals specific dihedral angles and hydrogen bonding patterns influencing crystal packing and ring conformations.
Area of Science:
- Crystallography
- Chemical Physics
- Organic Chemistry
Background:
- The study focuses on the molecular and crystal structure of a specific organic compound.
- Understanding the arrangement of atoms and intermolecular forces is crucial for predicting material properties.
Purpose of the Study:
- To elucidate the crystal structure of C(11)H(11)BrN(2)O(4).
- To analyze the conformations of dioxolane rings and the orientation of bromo-phenyl groups.
- To investigate intra- and intermolecular hydrogen bonding interactions.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of bond lengths, bond angles, dihedral angles, and hydrogen bonding networks.
- Conformational analysis of the dioxolane rings.
Main Results:
- The asymmetric unit contains two independent molecules with bromo-phenyl rings at a 39.28° dihedral angle.
- Dioxolane rings adopt envelope conformations.
- Intramolecular hydrogen bonds form four five-membered rings; intermolecular hydrogen bonds create chains along the b axis with R(2)(2)(8) motifs.
Conclusions:
- The crystal structure of C(11)H(11)BrN(2)O(4) has been fully characterized.
- Specific molecular conformations and hydrogen bonding interactions dictate the observed crystal packing.
- The findings contribute to the understanding of structure-property relationships in organic crystalline materials.
