1-(2-Eth-oxy-2-methyl-2H-chromen-3-yl)ethanone.

Area of Science:

• Organic Chemistry
• Crystallography
• Structural Chemistry

Background:

• Chromenyl fused-ring systems are important structural motifs in various organic compounds.
• Understanding the precise three-dimensional arrangement of atoms is crucial for predicting chemical properties and reactivity.
• Crystallographic analysis provides detailed insights into molecular geometry.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C(14)H(16)O(3).
• To analyze the spatial arrangement of the chromenyl fused-ring system and its substituents.
• To investigate the deviation of specific atoms from ideal planar geometry.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• The crystal structure was solved and refined to a high degree of accuracy.
• Geometric parameters, including bond lengths, bond angles, and deviations from planarity, were analyzed.

Main Results:

• The Csp(3) atom within the chromenyl fused-ring system deviates significantly (0.407 Å) from the mean plane of the ring.
• The root-mean-square deviation of the ring atoms from the plane was found to be 0.041 Å, indicating a near-planar ring system except for the deviating atom.
• The ethoxy substituent was observed to adopt a pseudo-axial position.

Conclusions:

• The crystal structure reveals a non-planar feature in the chromenyl fused-ring system due to a specific Csp(3) atom's displacement.
• The observed pseudo-axial orientation of the ethoxy group influences the overall molecular conformation.
• These structural findings contribute to the understanding of chromenyl derivatives and their stereochemistry.