Publications

Research Articles


2016
34. Shiv Shankar Singh, Vasantha K. Y., A. P. Sattur and Tejender S. Thakur.
“Experimental and Computational Crystal Structure Landscape Study of Nigerloxin: a Fungal Metabolite from Aspergillus niger.”
CrystEngComm 2016, 18, DOI:10.1039/C5CE02572A
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33. Yogendra Kumar, Sharvan Kumar, Sudhir Kumar Keshri, Jyoti Shukla, Shiv Shankar Singh, Tejender S. Thakur, Mitchell Denti, Antonio Facchetti, Pritam Mukhopadhyay.
“Synthesis of Octabromoperylene Dianhydride and Diimides: Evidence of Halogen Bonding and Semiconducting Properties.”
Org. Lett. 2016,
18, 10.1021/acs.orglett.5b03513 Download Article

2015
32. Tejender S. Thakur, Shiv Shankar Singh.
“Studying the Role of C=O···C=O, C=O···N–O, and N–O···N–O Dipole Dipole Interactions in the Crystal Packing of 4-Nitrobenzoic Acid and 3, 3'-Dinitrobenzophenone Polymorphs: An Experimental Charge Density Study.”
Cryst. Growth Des. 2015, 15, 3280-3292.
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31. Tejender S Thakur, Ritesh Dubey, Gautam R. Desiraju.
“Intermolecular atom-atom bonds in crystals-a chemical perspective.” IUCrJ 2015, 2, 159-160.
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2014
30. Gunjan Rajput, Manoj Kumar Yadav, Tejender S Thakur, Michael GB Drew, Nanhai Singh.
“Versatile coordination environment and interplay of metal assisted secondary interactions in the organization of supramolecular motifs in new Hg (II)/PhHg (II) dithiolates.”
Polyhedron 2014, 69, 225-233.
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29. Shiv Shankar Singh, Tejender S. Thakur.
“New crystalline salt forms of levofloxacin: conformational analysis and attempts towards the crystal structure prediction of the anhydrous form.”
CrystEngComm 2014, 16, 4215-4230.
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2013
28. Hajime Shigemitsu, Ichiro Hisaki, Eriko Kometani, Daisuke Yasumiya, Yuu Sakamoto, Keisuke Osaka, Tejender S Thakur, Akinori Saeki, Shu Seki, Fumiko Kimura, Tsunehisa Kimura, Norimitsu Tohnai, Mikiji Miyata.
“Crystalline Supramolecular Nanofibers Based on Dehydrobenzoannulene Derivatives.”
Chem. Eur. J. 2013, 19, 15366-15377.
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27. Hajime Shigemitsu, Ichiro Hisaki, Hirofumi Senga, Daisuke Yasumiya, Tejender S. Thakur, Akinori Saeki, Shu Seki, Norimitsu Tohnai, Mikiji Miyata.
“Structural transformation between supramolecular nanofibers with drastic change of conductivity by heat and ultrasound.”
Chem. Asian J. 2013, 8, 1372-1376.
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2012-2004
26. Shaunak Chakraborty, Ritesh Dubey, Sumy Joseph, Manish Kumar Mishra, Arijit Mukherjee, Kafeel Ahmad Siddiqui, Srinu Tothadi, Tejender S. Thakur, Sunil Varughese.
“Crystal Engineering in the Desiraju Research Group in Bangalore.”
Cryst. Growth Des. 2012, 12, 4688-4691.
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25. Srinivasulu Aitipamula, Rahul Banerjee, Arvind K. Bansal, Kumar Biradha, Miranda L. Cheney, Angshuman Roy Choudhury, Gautam R. Desiraju, Amol G. Dikundwar, Ritesh Dubey, Nagakiran Duggirala, Preetam P. Ghogale, Soumyajit Ghosh, Pramod Kumar Goswami, N. Rajesh Goud, Ram R. K. R. Jetti, Piotr Karpinski, Poonam Kaushik, Dinesh Kumar, Vineet Kumar, Brian Moulton, Arijit Mukherjee, Gargi Mukherjee, Allan S. Myerson, Vibha Puri, Arunachalam Ramanan, T Rajamannar, C. Malla Reddy, Nair Rodriguez-Hornedo, Robin D. Rogers, T. N. Guru Row, Palash Sanphui, Ning Shan, Ganesh Shete, Amit Singh, Changquan C. Sun, Jennifer A. Swift, Ram Thaimattam, Tejender S. Thakur, Rajesh Kumar Thaper, Sajesh P. Thomas, Srinu Tothadi, Venu R. Vangala, Narayan Variankaval, Peddy Vishweshwar, David R. Weyna, Michael J. Zaworotko.
“Polymorphs, Salts, and Cocrystals: What’s in a Name?”
Cryst. Growth Des. 2012, 12, 2147-2152.
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24. Srinu Tothadi, Balakrishna R. Bhogala, Asha R. Gorantla, Tejender S. Thakur, Ram K. R. Jetti, Gautam R. Desiraju.
“Triclabendazole: An Intriguing Case of Co-existence of Conformational and Tautomeric Polymorphsim.”
Chem. Asian J. 2012, 7, 330–342.
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23. David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X. M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P.</fnm> <snm>van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W. M. Hofmann, Fridolin Hofmann, K. V. Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, Liudmila N. Kuleshova, Frank J. J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti, and Ilia K. Zhitkov.
“Towards crystal structure prediction of pharmaceutically relevant organic molecules – a report on the fifth blind test.”
Acta Cryst. 2011, B67, 535–551.
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22. Venkatesha R. Hathwar, Tejender S. Thakur, Ritesh Dubey, Mysore S. Pavan, Tayur N. Guru Row and Gautam R. Desiraju.
"Extending the Supramolecular Synthon Based Fragment Approach (SBFA) for Transferability of Multipole Charge Density Parameters to Monofluorobenzoic Acids and their Cocrystals with Isonicotinamide: Importance of C–H···O, C–H···F, and F···F Intermolecular Regions.”

J. Phys. Chem. A, 2011, 115, 12852–12863.
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21. Michael T. Kirchner, Dieter Blaser, Roland Boese, Tejender S. Thakur and Gautam R. Desiraju.
“Weak C–H···O hydrogen bonds in anisaldehyde, salicylaldehyde and cinnamaldehyde”.
Acta Cryst. 2011, C67, o387–o390.
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20. Venkatesha R. Hathwar, Tejender S. Thakur, Ritesh Dubey, Mysore S. Pavan, Tayur N. Guru Row and Gautam R. Desiraju.
“Multipole Charge Density Parameters to Monofluorobenzoic acids and their Co-crystals with Isonicotinamide: Importance of C–H···O, C–H···F and F···F Intermolecular Regions.”
J. Phys. Chem. A 2011, 115, 12852–12863 .
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19. Arijit Mukherjee, Pawel Grobelny, Tejender S. Thakur and Gautam R. Desiraju.
“Polymorphs, Pseudopolymorphs and Co-crystals of Orcinol: Exploring the Structural Landscape with High Throughput Crystallography.”
Cryst. Growth Des. 2011, 11, 2637–2653.
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18. Tejender S. Thakur, Michael T. Kirchner, Dieter Bläser, Roland Boese and Gautam R. Desiraju.
“Nature and strength of C–H···O interactions involving formyl hydrogen atoms: Computational and experimental studies of small aldehydes.”
Phys. Chem. Chem. Phys. 2011, 13, 14076–14091.
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17. Sathishkumar Ranganathan, Sudarshan Mahapatra, Tejender S. Thakur and Gautam R. Desiraju.
“Dimorphism and structural modulation in quinoxaline”
Curr. Sci. 2011, 99, 1807–1811.
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16. Venkatesha R. Hathwar, Tejender S. Thakur, Tayur N. Guru Row and Gautam R. Desiraju.
“Transferability of multipole charge density parameters for supramolecular synthons: A new tool for quantitative crystal engineering”
Cryst. Growth Des. 2011, 11, 616–623.
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15. Tejender S. Thakur, Ranganathan Sathishkumar, Amol G. Dikundwar, Tayur N. Guru Row, and Gautam R. Desiraju.
“Third Polymorph of Phenylacetylene”
Cryst. Growth Des. 2010, 10, 4246–4249.
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14. Sathishkumar Ranganathan, Sudarshan Mahapatra, Tejender S. Thakur and Gautam R. Desiraju.
“Quinoxaline: Z' = 1 form”
Acta Cryst. 2010, E66, o2789.
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13. Sudarshan Mahapatra, Tejender S. Thakur, Sumy Joseph, Sunil Varughese and Gautam R. Desiraju.
“New Solid State Forms of the Anti-HIV Drug Efavirenz. Conformational Flexibility and High Z' Issues.”
Cryst. Growth Des. 2010, 10, 3191–3202.
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12. Tejender S. Thakur, Yasser Azim, Tothadi Srinu and Gautam R. Desiraju.
“N–H···O and C–H···O Interaction mimicry in the 1:1 molecular complexes of 5,5-diethylbarbituric acid with urea and acetamide.”
Curr. Sci. 2010, 98, 793–802.
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11. Tejender S. Thakur, Michael T. Kirchner, Dieter Bläser, Roland Boese and Gautam R. Desiraju.
“C–H···F–C Hydrogen Bonding in 1,2,3,5-Tetrafluorobenzene and other Fluoroaromatic Compounds and the Crystal Structure of Alloxan Revisited.”
CrystEngComm 2010, 12, 2079–2085.
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10. Michael T. Kirchner, Dieter Blaser, Roland Boese, Tejender S. Thakur and Gautam R. Desiraju.
“1,2,3-Trifluorobenzene”.
Acta Cryst. 2009, E65, o2670.
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9. Michael T. Kirchner, Dieter Blaser, Roland Boese, Tejender S. Thakur and Gautam R. Desiraju.
“1,3-Difluorobenzene.”
Acta Cryst. 2009, E65, o2668–o2669.
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8. Rajesh Kumar Gupta, Tejender S. Thakur, Gautam R. Desiraju and Jaya Sivaswami Tyagi.
“Structure-based design of DevR inhibitor active against non-replicating Mycobacterium tuberculosis.”
J. Med. Chem. 2009, 52, 6324–6334.
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7. Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz-Cabeza, Katarzyna E. Hejczyk, Herman L. Ammon, Stephan X. M. Boerrigter, Jeffrey S. Tan, Raffaele G. Della Valle, Elisabetta Venuti, Jovan Jose, Shridhar R. Gadre, Gautam R. Desiraju, Tejender S. Thakur, Bouke P. van Eijck, Julio C. Facelli, Victor E. Bazterra, Marta B. Ferraro, Detlef W. M. Hofmann, Marcus A. Neumann, Frank J. J. Leusen, John Kendrick, Sarah L. Price, Alston J. Misquitta, Panagiotis G. Karamertzanis, Gareth W. A. Welch, Harold A. Scheraga, Yelena A. Arnautova, Martin U. Schmidt, Jacco van de Streek, Alexandra K. Wolf and Bernd Schweizer.
“Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test.”
Acta Cryst. 2009, B65, 107–125.
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6. Prashant M. Bhatt, Yasser Azim, Tejender S. Thakur and Gautam R. Desiraju.
“Co-crystals of The anti-HIV Drugs Lamivudine and Zidovudine.”
Cryst. Growth Des. 2009, 9, 951–957.
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5. Tejender S. Thakur and Gautam R. Desiraju.
“Crystal Structure prediction of a co-crystal using a supramolecular synthon approach: 2-methylbenzoic acid – 2-amino-4-methylpyrimidine.”
Cryst. Growth Des. 2008, 8, 4041–4044.
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4. Tejender S. Thakur and Gautam R. Desiraju.
“Theoretical investigation of C–H···M interactions in organometallic complexes: A natural bond orbital (NBO) study.”
J. Mol. Struct.: THEOCHEM 2007, 810, 143–154.
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3. Tejender S. Thakur and Gautam R. Desiraju.
“Misassigned C–H···Cu agostic interaction in a copper (II) ephedrine derivative is actually a weak, multicentred hydrogen bond.”
Chem. Commun. 2006, 552–554.
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2. Parthapratim Munshi, Tejender S. Thakur, Tayur N. Guru Row and Gautam R. Desiraju.
“Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study.”
Acta Cryst. 2006, B62, 118–127.
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1. Ram K. R. Jetti, Roland Boese, Tejender S. Thakur, Venu R. Vangala and Gautam R. Desiraju.
“Proton transfer and N(+)–H···S(-) hydrogen bonds in the crystal structure of 4-aminothiophenol.”
Chem. Commun. 2004, 2526–2527.
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Review Articles/Book Chapters

1. Tejender S. Thakur, Ritesh Dubey, Gautam R. Desiraju
Crystal Structure and Prediction
Annu. Rev.Phys.Chem. 2015, 66, 21-42.

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Others

1. Conference Report: 2nd China-India-Singapore Symposium on Crystal Engineering, 20-23 November 2012, Guanzhou, China.
CrystEngComm Blog, Nov 23, 2012
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