Structural analysis by X-ray crystallography

1. Molecular interactions in
Tri-phenyl imidazole
By
Dr. Prabhuswamy M.
M.Sc., M.Phil., M.Ed., M.Phil. (Edu.)., Ph.D.,
Asst. Prof., JSS Institute of Education
Sakleshpur-573134

2. Imidazole
Monday, 30 September 2019
10th Refresher Course in Material Science,
UGC-HRDC, University of Mysore
2
Imidazole is a five-
membered heterocyclic
ring with three carbon
atoms at second, fourth
and fifth positions, and
two nitrogen atoms at first
and third positions and is
planar .

3. Imidazole derivatives
Imidazole derivatives were found to be
exhibiting diverse biological activities like
anti-ulcer, anti-viral, anti- inflammatory,
antimicrobial, anti- fungal, anti-tumour,
anti-oxidant and anti-tubercular and
antibacterial activity.
Many drugs developed from imidazole
derivatives were shown to be less toxic1.
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10th Refresher Course in Material Science,
UGC-HRDC, University of Mysore
3

4. Single crystal X-ray Diffractometer
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UGC-HRDC, University of Mysore
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Bruker AXS PROTEUM2 X-ray Diffractometer

5. X-ray Crystallography
• Crystallization – Slow evaporation – DMF –
Block shape - White
• X-ray Diffraction by single crystal – 0.19 ×
0.21 × 0.24 mm3
• Collection of Intensity data
• Processing of data: Integration – Solution –
Refinement.
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UGC-HRDC, University of Mysore
5

6. 4-( 4,5-Diphenyl-1H-imidazol-2-yl )-N,N-dimethyl aniline
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C23H21N3

7. ORTEP
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8. Dihedral angles
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45.80 deg. 36.01 deg.

9. Dihedral angles
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46.94 deg.

10. Molecular interactions
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a = 15.228 (4) Å, b = 15.215 (4) Å, c = 17.641 (4) Å and β = 111.0 (4)°

11. Molecular interactions
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UGC-HRDC, University of Mysore
11
N—H···N hydrogen bond interactions forming 1-d chains through
(1 0 1) plane; N1B—H1B···N1A::1.01; 1.92; 2.899 (3); 163.

12. Hirshfeld surface analysis
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UGC-HRDC, University of Mysore
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13. Hirshfeld surface analysis
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UGC-HRDC, University of Mysore
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14. Close contacts
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15. Close contacts
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UGC-HRDC, University of Mysore
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16. Close contacts
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UGC-HRDC, University of Mysore
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17. Close contacts
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UGC-HRDC, University of Mysore
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18. Close contacts
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19. Percentage of close contacts
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20. References
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UGC-HRDC, University of Mysore
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1. Kumari Shalini, Pramod Kumar Sharma, and Nitin
Kumar, ‘Imidazole and its biological activities:A review’,
Pelagia Research Library, Der Chemica Sinica, (2010),
1 (3), 36-47.
2. A. Puratchikody and Mukesh Doble, Bioorganic &
Medicinal Chemistry, (2007) 15, 1083-1090.
3. Mark A. Spackman and Dylan Jayatilaka,‘Hirshfeld
surface analysis’, CrystEngComm, (2009), 11, 19-32.

21. Thank You for your valuable time…