Publications
2024
51. Vibhav Shukla, Musheer Ahmad, Ganesh Chandra Nayak, Tejender S. Thakur, and Kafeel Ahmad Siddiqui*
"High Cell Volume Zn-Metal−organic Framework: Unveiling the Pseudo-capacitor Properties and Selective Colorimetric Recognition of Oxyanions"
Cryst. Growth Des. 2024, 24, 3977–3992; https://doi.org/10.1021/acs.cgd.4c00367
50. R. Ramachandran,* A. Hazarika, S. Gupta, S. Nag, J. K. Meka, Tejender S. Thakur, S. Yashonath, G. Vishwakarma, S. -L. Chou, Y. -J. Wu, P Janardhan, B. N. Rajashekar, Anil Bhardwaj, N. J. Mason, B. Sivaraman, and Prabal K. Maiti
"Amorphous 1-propanol interstellar ice beyond its melting point."
MNRAS 2024, 530, 1027–1034; https://doi.org/10.1093/mnras/stae759
49. Saroj Maji, Sabyasachi Halder, Ashok Kumar Sharma, Avinash Madhesiya, Tejender S. Thakur, and Gautam Panda*
"Stereoselective Construction of 3-(Aminoalkylidene)oxindoles in One Pot: Development of a Novel, Robust, and Scalable Process for the Multigram-Scale Preparation of Nintedanib"
Org. Process Res. Dev. 2024, 28, 754−769; https://doi.org/10.1021/acs.oprd.3c00469
2023
48. Avinash Madhesiya, Sibananda G. Dash, Princi Gupta, Abdul Akhir, Deepanshi Saxena, Rahul Maitra, Sidharth Chopra and Tejender S. Thakur*
"Development of new multicomponent crystals of the antifungal drug tioconazole and the assessment of their biopharmaceutical attributes."
CrystEngComm 2023, 25, 6758-6776, https://doi.org/10.1039/D3CE00948C
47. Sibananda G. Dash, Ipsha Shruti, Avinash Madhesiya, K.S. Anil Kumar, Basant K. Mehta, Tejender S. Thakur*
"Solid-Form Screening and Absolute Structure Determination of Antithrombotic Diastereomers S007-867 and S007-1175."
J. Mol. Struc. 2023, 1243, 135487, https://doi.org/10.1016/j.molstruc.2023.135487
2022
46. Poornima Mishra, Ipsha Shruti, Ruchir Kant, Dr. Tejender S. Thakur, Akhilesh Kumar, Namrata Rastogi*
"Visible Light Organo‐Photocatalytic Synthesis of 3‐Imidazolines"
Eur. J. Org. Chem. 2022, 44, e202201079. https://doi.org/10.1002/ejoc.202201079
2021
45. Sunil SeethaLekshmi, Tejender S. Thakur* and Sunil Varughese*
"Photoinstability in active pharmaceutical ingredients: Crystal engineering as a mitigating measure"
J. Photochem. Photobiol. C: Photochem. Rev. 2021, 49, 100455. https://doi.org/10.1016/j.jphotochemrev.2021.100455
44. Dharmendra Katiyar, Shakir Ahamad, Sibananda G.Dash, Sarita Tripathi, Ashish Arora and Tejender S.Thakur*
"Understanding the Guest Binding in the Cucurbit[7]uril Inclusion Complexes of CDK4/6 Inhibitors, Palbociclib, and Ribociclib from a Combined Experimental and Computational Study."
J. Mol. Struc. 2021, 1241, 130637, https://doi.org/10.1016/j.molstruc.2021.130637
43. Sibananda G. Dash, and Tejender S. Thakur*
"Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation"
Cryst. Growth Des. 2021, 21, 449–461, https://doi.org/10.1021/acs.cgd.0c01278
2020
42. Tejender S. Thakur,* and Ranjit Thakuria*
"Crystalline Multicomponent Solids: An Alternative for Addressing the Hygroscopicity Issue in Pharmaceutical Materials"
Cryst. Growth Des. 2020, 20, 6245–6265, https://doi.org/10.1021/acs.cgd.0c00654
41. Tejender S. Thakur*
"Comment on “Polymorphism of levofloxacin: structure, properties and phase transformation” by N. Wei, L. Jia, Z. Shang, J. Gong, S. Wu, J. Wang and W. Tang, CrystEngComm, 2019, 21, 6196–6207"
CrystEngComm 2020, 22, 1885-1888. https://doi.org/10.1039/C9CE01400D
2019
40. Sibananda G. Dash, and Tejender S. Thakur*
"Cation⋯cation hydrogen bonds in synephrine salts: a typical interaction in an unusual environment"
Phys. Chem. Chem. Phys. 2019, 21, 20647–20660. https://doi.org/10.1039/C9CP03164B
39. Sibananda G. Dash, Shiv Shankar Singh, and Tejender S. Thakur*
"Structural Landscape-Guided Exploration of a New Polymorph of 4-Nitrobenzoic Acid"
Cryst. Growth Des. 2019, 19, 952–958. https://doi.org/10.1021/acs.cgd.8b01509
2018
38. Trishna Rajbongshi, Kashyap Kumar Sarmah, Ankita Sarkar, Ramesh Ganduri, Suryanarayan Cherukuvada, Tejender S. Thakur, and Ranjit Thakuria*
"Preparation of Pyrazinamide Eutectics versus Cocrystals Based on Supramolecular Synthon Variations"
Cryst. Growth Des. 2018, 18, 6640–6651, https://doi.org/10.1021/acs.cgd.8b00878
37. Basant Kumar Mehta, Shiv Shankar Singh, Swati Chaturvedi, Muhammad Wahajuddin, and Tejender S. Thakur*
"Rational Coformer Selection and the Development of New Crystalline Multicomponent Forms of Resveratrol with Enhanced Water Solubility."
Cryst. Growth Des. 2018, 18, 1581–1592, https://doi.org/10.1021/acs.cgd.7b01537
2017
36. Ranjit Thakuria,* and Tejender S. Thakur*
"Crystal Polymorphism in Pharmaceutical Science."
In: Atwood, J. L., (ed.) Comprehensive Supramolecular Chemistry II, vol. 5, pp. 283–309. Oxford: Elsevier. (2017). https://doi.org/10.1016/B978-0-12-409547-2.12570-3
35. Padam Singh, Shashi Kant Kumar, Vineet Kumar Maurya, Basant Kumar Mehta, Hafsa Ahmad,Anil Kumar Dwivedi, Vinita Chaturvedi,* Tejender S. Thakur,* and Sudhir Sinha*
"S‑Enantiomer of the Antitubercular Compound S006-830 Complements Activity of Frontline TB Drugs and Targets Biogenesis of Mycobacterium tuberculosis Cell Envelope."
ACS Omega 2017, 2, 8453–8465. https://doi.org/10.1021/acsomega.7b01281
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, 1740–1751. https://doi.org/10.1039/C5CE02572A
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, 472−475. https://doi.org/10.1021/acs.orglett.5b03513
2015
32. Tejender S. Thakur, Ritesh Dubey, and Gautam R. Desiraju*
Crystal Structure and Prediction
Annu. Rev.Phys.Chem. 2015, 66, 21–42. https://doi.org/10.1146/annurev-physchem-040214-121452
31. Tejender S. Thakur, * and 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. https://doi.org/10.1021/acs.cgd.5b00408
30. Tejender S. Thakur, Ritesh Dubey, and Gautam R. Desiraju*
“Intermolecular atom-atom bonds in crystals-a chemical perspective.”
IUCrJ 2015, 2, 159–160. https://doi.org/10.1107/S205225251500189X
2014
29. 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. https://doi.org/10.1016/j.poly.2013.12.005
28. Shiv Shankar Singh, and 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. https://doi.org/10.1039/C4CE00263F
2013
27. 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, and Mikiji Miyata*
“Crystalline Supramolecular Nanofibers Based on Dehydrobenzoannulene Derivatives.”
Chem. Eur. J. 2013, 19, 15366–15377. https://doi.org/doi: 10.1002/chem.201301967
26. Hajime Shigemitsu, Ichiro Hisaki, Hirofumi Senga, Daisuke Yasumiya, Tejender S. Thakur, Akinori Saeki, Shu Seki, Norimitsu Tohnai, and Mikiji Miyata*
“Structural transformation between supramolecular nanofibers with drastic change of conductivity by heat and ultrasound.”
Chem. Asian J. 2013, 8, 1372–1376. https://doi.org/10.1002/asia.201300258
2012-2004
25. Shaunak Chakraborty, Ritesh Dubey, Sumy Joseph, Manish Kumar Mishra, Arijit Mukherjee, Kafeel Ahmad Siddiqui, Srinu Tothadi, Tejender S. Thakur*, and Sunil Varughese*
“Crystal Engineering in the Desiraju Research Group in Bangalore.”
Cryst. Growth Des. 2012, 12, 4688–4691. https://doi.org/10.1021/cg300749a
24. 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, and Michael J. Zaworotko*.
“Polymorphs, Salts, and Cocrystals: What’s in a Name?”
Cryst. Growth Des. 2012, 12, 2147–2152. https://doi.org/10.1021/cg3002948
23. Srinu Tothadi, Balakrishna R. Bhogala, Asha R. Gorantla, Tejender S. Thakur, Ram K. R. Jetti, and Gautam R. Desiraju*
“Triclabendazole: An Intriguing Case of Co-existence of Conformational and Tautomeric Polymorphsim.”
Chem. Asian J. 2012, 7, 330–342. https://doi.org/10.1002/asia.201100638
22. 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. https://doi.org/10.1107/S0108768111042868
21. 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. https://doi.org/10.1021/jp2039866
20. 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. https://doi.org/10.1107/S0108270111035840
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. https://doi.org/10.1021/cg200361x
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. https://doi.org/10.1039/C0CP02236E
17. 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. https://doi.org/10.1021/cg101540y
16. Sathishkumar Ranganathan, Sudarshan Mahapatra, Tejender S. Thakur, and Gautam R. Desiraju*
“Dimorphism and structural modulation in quinoxaline”
Curr. Sci. 2010, 99, 1807–1811. https://www.jstor.org/stable/24073504
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. https://doi.org/10.1021/cg101076k
14. Sathishkumar Ranganathan, Sudarshan Mahapatra, Tejender S. Thakur, and Gautam R. Desiraju*
“Quinoxaline: Z' = 1 form”
Acta Cryst. 2010, E66, o2789. https://doi.org/10.1107/S1600536810039905
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. https://doi.org/10.1021/cg100342k
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. https://www.jstor.org/stable/24109850
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. https://doi.org/10.1039/B925082D
10. Michael T. Kirchner, Dieter Blaser, Roland Boese, Tejender S. Thakur, and Gautam R. Desiraju*
“1,2,3-Trifluorobenzene”.
Acta Cryst. 2009, E65, o2670. https://doi.org/10.1107/S1600536809038975
9. Michael T. Kirchner, Dieter Blaser, Roland Boese, Tejender S. Thakur, and Gautam R. Desiraju*
“1,3-Difluorobenzene.”
Acta Cryst. 2009, E65, o2668–o2669. https://doi.org/10.1107/S1600536809038987
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. https://doi.org/10.1021/jm900358q
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. https://doi.org/10.1107/S0108768109004066
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. https://doi.org/10.1021/cg8007359
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. https://doi.org/10.1021/cg800371j
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. https://doi.org/10.1016/j.theochem.2007.02.012
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. https://doi.org/10.1039/B514427B
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. https://doi.org/10.1107/S0108768105033689
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. https://doi.org/10.1039/B407319C