Halogen Bonding in (Z)-2-Iodocinnamaldehyde
Abstract
:1. Introduction
2. Results and Discussion
2.1. Chemistry
2.2. Single Crystal X-ray Diffraction Study
2.3. Theoretical Study
3. Experimental
3.1. Chemistry
Synthesis Procedure of (Z)-2-iodo-3-phenylpropenal (2).
3.2. X-ray Diffraction Study
Empirical formula | C9H7INO |
---|---|
Crystal color | colorless |
Formula weight | 258.05 |
Crystal System | Orthorhombic |
Space group | P bca |
Temperature K | 125(2) |
Wavelength (Å) | 0.71073 |
a (Å) | 11.4372(6) |
b (Å) | 8.6736(5) |
c (Å) | 16.8274(9) |
Volume (Å3) | 1669.31(16) |
Z, density (mg/mm3) | 8, 2.053 |
Absorption coefficient | 3.772 |
Crystal size (mm) | 0.25 × 0.17 × 0.10 |
θ range data collection | 2.42, 30.03 |
Limiting índices | −16,16/−12.12/−23,23 |
Data collected /unique | 24123, 2436 |
Max, min. Transmission | 0.45/0.70 |
Refinement method | F2 |
Refined data / parameters | 2057/128 |
Goodness-of-fit on F2 | 1.026 |
Final R, Rw [I > 2sigma(I)] | 0.0181/0.0408 |
3.3. DFT Study
4. Conclusions
Supplementary Materials
Acknowledgments
Conflicts of Interest
References and Notes
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Bovonsombat, P.; Caruso, F.; Jdaydani, A.; Rossi, M. Halogen Bonding in (Z)-2-Iodocinnamaldehyde. Molecules 2013, 18, 8712-8724. https://doi.org/10.3390/molecules18088712
Bovonsombat P, Caruso F, Jdaydani A, Rossi M. Halogen Bonding in (Z)-2-Iodocinnamaldehyde. Molecules. 2013; 18(8):8712-8724. https://doi.org/10.3390/molecules18088712
Chicago/Turabian StyleBovonsombat, Pakorn, Francesco Caruso, Andrew Jdaydani, and Miriam Rossi. 2013. "Halogen Bonding in (Z)-2-Iodocinnamaldehyde" Molecules 18, no. 8: 8712-8724. https://doi.org/10.3390/molecules18088712