Professor Carl H. Schwalbe

Recent Publications

• Schwalbe C H (2014) Arthur Lindo Patterson, his function and element preferences in early crystal structures. Crystallography Reviews, 20, 295-306.
• Powell R E, Schwalbe C H, Tizzard G J, van Koningsbruggen P J (2014) FeIII in a low-spin state in caesium bis¬[3-ethoxysalicylaldehyde 4-methyl¬thiosemicarbazonato(2-)- 3O2,N1,S]ferrate(III) methanol monosolvate.Acta Crystallographica, C70, 595-598.
• Schwalbe C H (2014) Lars Vegard: key communicator and pioneer crystallographer. Crystallography Reviews, 20, 9-24.
• Schwalbe C H (2012) June Sutor and the C-H...O hydrogen bonding controversy. Crystallography Reviews, 18, 189-204.
• Cruz-Cabeza A J, Schwalbe C H (2012) Observed and predicted hydrogen bond motifs in crystal structures of hydantoins, dihydrouracils and uracils. New Journal of Chemistry, 36, 1347-1354.
•  Rattray N J W,  Zalloum W A, Mansell D, Latimer J, Schwalbe C H,  Blake A J, Bichenkova E V, Freeman S (2012) Fluorescent probe for detection of bacteria: conformational trigger upon bacterial reduction of an azo bridge. Chemical Communications, 48, 6393-6395.
• Helliwell J R, Blake A J, Blunden-Ellis J, Moore M, Schwalbe C H (2012) Some historical extracts relevant to the discovery and application of the diffraction of X-rays by crystals to contribute to the Centennial celebration and the International Year of Crystallography. Crystallography Reviews, 18, 3-19.
• Mansell D, Rattray N, Etchells L L, Schwalbe C H, Blake A J, Torres J, Kremer C, Bichenkova E V, Barker C J, Freeman S (2010). Conformational analysis of the natural iron chelator myo-inositol 1,2,3-trisphosphate usinig a pyrene-based fluorescent mimic. Org. Biomol. Chem, 8, 2850-2858.

• Mansell D, Brandt S D, Nasima S, Turvey N, Alder J F, Freeman S, Schwalbe C H (2009). Conformational Evaluation of Indol-3-yl-N-alkyl-glyoxalylamides and Indol-3-yl-N,N-dialkyl-glyoxalylamides. Spectroscopy Letters, 42, 156-166.
• Mansell D, Rattray N, Etchells L L, Schwalbe C H, Blake A J, Bichenkova E V, Bryce R A, Barker C, Díaz A, Kremer C, Freeman S (2008). Fluorescent probe: complexation of Fe3+ with the myo-inositol 1,2,3-trisphosphate motif. Chemical Communications, 41, 5161-5163. 
• Lion CJ, Vasselin DA, Schwalbe CH, Matthews CS, Stevens MFG, Westwell AD. (2005)
  Novel reaction products from the hypervalent iodine oxidation of hydroxylated stilbenes and isoflavones.
  Organic & Biomolecular Chemistry 3,(21) 3996-4001
• Biswas S, Mitra K, Schwalbe CH, Lucas CR, Chattopadhyay SK, Adhikary B. (2005)
  Synthesis and characterisation of some Mn(II) and Mn(III) complexes of N, N’-o-phenylenebis(salicylideneimine)(LH2) and N,N’-o-
  phenylenebis(5-bromosalicylideneimine)(L ‘H-2). Crystal structures of [Mn(L)(H2O)(C104)], [Mn(L)(NCS)] and an infinite linear
  chain of [Mn(L)(OAc)].
  Inorganica Chimica Acta 358 (8) :2473-2481.
• Berry JM, Bradshaw TD, Fichtner I, Ren RB, Schwalbe CH, Wells G, Chew EH, Stevens MFG, Westwell AD (2005)
  Quinols as novel therapeutic agents.2.4-(1-arylsulfonylindol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-ones and related agents as potent and selective antitumour agents.
  Journal of Medicinal Chemistry 48 (2) :639-644
• Zhao K, Wang Y, Zhao L, Ji Z, Li D, Tisdale M J and Schwalbe CH. (2004)
  Synthesis and cytotoxicity of a novel 1-alkylaminomethyl-2, 4-diaryl-butadiene-1, 3 fragment integrated within cyclohex(pent)enes.
  Il Farmaco, 59 373 -379
• Yu F-L, Schwalbe CH and Watkin D. (2004)
  Hydantoin and hydrogen-bonding patterns in hydantoin derivatives.
  Acta Cryst C60, o713 –o716
• Naskar S, Biswas S, Mishra D, Adhikary B, Falvello LR, Soler T, Schwalbe CH, Chattopadhyay SK (2004)
  Studies on the relative stabilities of Mn(II) and Mn(III) in complexes with N402 donor environments : crystal structures of [Mn(pybzhz)(2)]
  and [Mn(Ophsal)(imzH)(2)]C104 (pybzhz=N-(benzoyl)-N’-(picolinylidene)hydrazine, Ophsal=N, N’-o-phenylenebis (salicylideneimine),imzH=imidazole)
  Inorganica Chimica Acta 357 (14)4257-4264.
• Edafiogho IO, Denny BJ, Schwalbe CH, Lowe PR (2003)
  X-ray crystallographic and theoretical studies of an anticonvulsant enaminone: Methyl 4-(4’-bromophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate.
  Medical principles and practice 12(4) 237-242
• Gokhale, N., Padhye, S., Rathbone, D., Billington, D., Lowe, P., Schwalbe, C. and Newton, C. (2001)
  The crystal structure of first copper(II) complex of a pyridine-2-carboxamidrazone – a potential antitumor agent.
  Inorganic Chemistry Communications 4, 26-29.
• Maji, M., Sengupta, P., Chattopadhyay, S.K., Mostafa, G., Schwalbe, C.H. and Ghosh, S. (2001)
  An unusual ruthenium (II) complex of 2-(2-pyridyl)benzothiazole.
  J. Coord. Chem. 54, 13-24.
• Billington, D.C., Lowe, P.R., Rathbone, D.L. and Schwalbe, C.H. (2000)
  A new amidrazone derivative with antimycobacterial activity.
  Acta Cryst., Sect. C, C56, 211-212.
• Lowe, P.R. and Schwalbe, C.H. (1998)
  Classical packing and stacking in 6-phenyl-5-azauracil.
  Acta Cryst., Sect. C, C54, 1936-1938.
• Hagan, D. J., Chan, D., Schwalbe, C. H. and Stevens, M. F. G. (1998)
  Antitumour polycyclic acridines. Part 3. A two-step conversion of 9-azidoacridine to 7H-pyrido[4,3,2-kl]acridines by Graebe-Ullmann thermolysis of substituted 9-(1,2,3-triazol-1-yl)acridines.
  J. Chem. Soc., Perkin Trans. I, 1998, 915-923.
• Sood G, Schwalbe CH, Fraser W, (1998)
  9-(carboxymethyl)-6-chloropurine ethyl ester
  Acta Crystallographica Section C-crystal structure communications 54 1907-1909, Part 12
• Sood G, Schwalbe CH, Fraser W (1998)
  7-(carboxymethyl)-6-chloropurine ethyl ester.
  Acta Crystallographica Section C-crystal structure communications 54 1316-1318, Part 9
• Solomons KRH, Freeman S, Schwalbe CH, Shears SB, Nelson DJ, Xie WW, Bruzik KS, Kaetzel MA (1998)
  Synthesis of D-1, 2-dideoxy-1, 2-diffuoro-myo-inositol 3,4,5,6-tetrakisphosphate and its enantiomer as analogues of myo-inositol 3,4,5,6-tetrakisphosphate.
  Carbohydrate Research 309 (4) 337-343
• Sood G, Schwalbe CH, Fraser W (1998)
  6-amino-9-(carboxymethyl)-2-methoxypurine methyl ester
  Acta Crystallographica Section C-crystal structure communications 54 659-661, Part 5
• Sood G, Schwalbe CH, Fraser W. (1998)
  Diethyl 3, 7-hypoxanthyldiacetate.
  Acta Crystallographica Section C-crystal structure communications 54 114-116, Part 1
• Wallis, M.P., Schwalbe, C.H. and Fraser, W. (1997)
  Synthesis and stability of oligonucleotides containing N4 aralkyl-substituted cytosine bases.
  Nucleosides & Nucleotides 16, 2053-2068.
• Chugtai, J.H., Gardiner, J.M., Harris, S.G., Parsons, S., Rankin, D.W.H. and Schwalbe, C.H. (1997)
  New homochiral ketoalcohols from aldol reactions of (�)-isomenthone and reversal of diastereoselectivity.
  Tetrahedron Lett. 38, 9043-9046.
• Spiers, I.D., Schwalbe, C.H., Blake, A.J., Solomons, K.R.H. and Freeman, S. (1997)
  Structure of (�) 1,2;4,5-di-O-cyclohexylidene myo-inositol and synthesis of myo-inositol-3-phosphate via its phosphorylation with (2R, 4S, 5R)-2-chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidin-2-one.
  Carbohydrate Research 302, 43-51.
• Middleton, D. A., Robins, R., Feng, X., Levitt, M. H., Spiers, I. D., Schwalbe, C. H., Reid, D. G. and Watts, A. (1997)
  The conformation of an inhibitor bound to the gastric proton pump.
  FEBS Lett. 410, 269-274.
• Stevens, M.F.G., Philip, K.S., Rathbone, D.L., O'Shea, D.M., Queener, S.F., Schwalbe, C.H. and Lambert, P.A. (1997)
  Structural studies on bioactive compounds. 28. Selective activity of triazenyl-substituted pyrimethamine derivatives against Pneumocystis carinii dihydrofolate reductase.
  J. Med. Chem. 40, 1886-1893.
• Sood G, Schwalbe CH, Fraser W (1997)
  2,6-diamino-9-(carboxymethyl)purine ethyl ester.
  Acta Crystallographica Section C-crystal structure communications 53 1624-1626, Part 11
• Bradley RF, Schwalbe CH, Ross KC, Fraser W, Freeman S (1997)
  6-nitrophthalide.
  Acta Crystallographica Section C-crystal structure communications 53 1626-1628, Part 11
• Hagan DJ, GimenezArnau E, Schwalbe CH, Stevens MFG. (1997)
  Antitumour polycyclic acridines.1.Synthesis of 7H-pyrido-and 8H-quino-[4,3,2-k1]acridines by Graebe-Ullmann thermolysis of 9-(1,2,3-triazol-1-yl)acridines:
  application of differential scanning calorimetry to predict optimum cyclisation conditions.
  Journal of the Chemical Society-Perkin Transactions 1 (18): 2739-2746
• Spiers ID, Schwalbe CH, Blake AJ, Solomons KRH, Freeman S. (1997)
  Structure of (+/-)-1,2;4,5-di-O-cyclohexylidene myo-inositol and synthesis of myo-inositol 3-phosphate via its phosphorylation with (2R,4S,5R)-2-chloro-3,
  4-dimethyl-5-phenyl-1, 3,2-oxazaphospholidin-2-one.
  Carbohydrate research 302 (1-2) :43-51
• Middleton DA, Robins R, Feng XL, Levitt MH, Spiers ID, Schwalbe CH, Reid DG, Watts A (1997)
  The conformation of an inhibitor bound to the gastric proton pump.
  FEBS Letters 410 (2-3) :269-274
• Sood G, Schwalbe CH, Fraser W. (1997)
  2,6-diazido-9-(carboxymethyl)purine methyl ester
  Acta Crystallographica Section C-crystal structure communications 53 608-610, Part 5
• Stevens MFG, Phillip KS, Rathbone DL, O’Shea DM, Queener SF, Schwalbe CH, Lambert PA. (1997)
  Structural studies on bioactive compounds.28.Selective activity of triazenyl-substituted pyrimethamine derivatives against Pneumocystis carinii dihydrofolate
  reductase.
  Journal of Medicinal Chemistry 40 (12):1886-1893
• Spiers ,I. D., Schwalbe, C. H. and Freeman, S. (1996)
  3,4,5,6-Tetra-O-benzyl-cis-1,2-O-cyclohexylidene myo inositol.
  Acta Cryst., Sect. C, C52, 2575-2578.
• Denny, B. J. and Schwalbe, C. H. (1996)
  Preferred conformations of cyclophosphamide: a theoretical study.
  Pharmaceutical Sciences 2, 29-32.
• Spiers, I.D., Barker, C.J., Chung, S-K, Chang, Y-T, Freeman, S., Gardiner, J.M., Hirst, P.H., Lambert, P.A., Michell, R.H., Poyner, D.R., Schwalbe, C.H., Smith, A.W. and Solomons, K.R.H. (1996)
  Synthesis and iron binding studies of myo-inositol 1,2,3-trisphosphate and (�)-myo-inositol 1,2-bisphosphate and iron-binding studies of all myo-inositol tetrakisphosphates.
  Carbohydrate Research 282, 81-99.
• Lowe PR, Schwalbe CH, (1994)
  DCMCIT, an analog of the antitumour drugs mitozolomide and temozolomide.
  Acta Crystallographica Section C-crystal structure communications 50 1629-1631, Part 10
• Chattopadhyay D, Chattopadhyay SK, Lowe PR, Schwalbe CH, Mazumder SK, Rana A, Ghosh S (1993)
  Synthesis and structural studies of tetraaquacopper (11) Diaquabis(Malonato)Cuprate (11)
  Journal of the Chemical Society- Dalton transactions (6):913-916
• Chattopadhyay D, Majumdar SK, Lowe P, Schwalbe CH, Chattopadhyay SK, Ghosh S (1991)
  Synthesis, crystal-structure and chemical-reactivity of dichloro(thiosemicarbazide)copper (11)
  Journal of the Chemical Society-Dalton transactions (8): 2121-2124

Reviews

• Lattmann E, Sattayasai J, Lattmann P, Billington DC, Schwalbe CH, Boonprakob J, Airarat W, Singh H, Offel M and Staaf A. (2007)
  Anti-depressant and anti-nociceptive effects of 1,4-benzodiazepine-2-ones based cholecystokinin (CCK2) antagonists.
  Drug Discov. Ther.1, 45-56.
• Cody V and Schwalbe CH. (2006)
  Structural charcteristics of antifolate dihydrofolate reductase enzyme interactions.
  Crystallography Reviews 12, 301-333
• Schwalbe CH and Cody V (2006)
  Structural characteristics of small-molecule antifolate compounds.
  Crystallography Reviews, 12267-300
• Schwalbe CH. (2005)
  From small molecule structures to medicines
  Crystallography Reviews 11 , 49-60.

Conference Presentations

• Schwalbe, C.H., Lowe, P.R. and Stevens, M.F.G. (2002)
  Geometry and hydrogen bonding in two anti-cancer benzothiazoles.
  Poster 162 presented at the 139th BPS Conference, Manchester, September 2002. J. Pharm. Pharmacol. 54 (Suppl.), S-69.
• Schwalbe, C.H., Sandbhor, U., Rathbone, D.L., Billington, D.C. and Padhye, S. (2002)
  Hydrogen bonding patterns in phenolic pyridin-2-yl-methylhydrazones
  Poster presented at the International Union of Crystallography meeting, Geneva, August 2002, Acta Cryst., Sect. A (Suppl), A58, C329.
• Yu, F. and Schwalbe, C.H. (2002)
  Structure of hydantoin from a twinned crystal.
  Poster presented at the British Crystallographic Association Spring Meeting, Nottingham, March 2002.
• Lowe, P.R., Schwalbe, C.H. and Stevens, M.F.G. (2002)
  Crystal structures of two anti-cancer benzothiazole derivatives.
  Poster presented at the British Crystallographic Association Spring Meeting, Nottingham, March 2002.
• Bajwa, G.S., Schwalbe, C.H. and Rathbone, D.L. (2001)
  Measured and calculated UV spectra for antimicrobial carboxamidrazones.
  Poster presented at the 138th BPS Conference, Glasgow, September 2001. J. Pharm. Pharmacol. 53 (Suppl.), 231.
• Caddick, J., Schwalbe, C.H. and Rathbone, D.L. (2001)
  Quantitative structure-activity calculations for antimalarial compounds related to artemisin.
  Poster presented at the 138th BPS Conference, Glasgow, September 2001. J. Pharm. Pharmacol. 53 (Suppl.), 232.
• Wang, Y., Shan, B., Qureshi, A. and Schwalbe, C.H. (2001)
  Molecular modelling and QSAR studies and synthesis of cyclothialidine analogues as DNA gyrase inhibitors.
  Poster presented at the 138th BPS Conference, Glasgow, September 2001. J. Pharm. Pharmacol. 53 (Suppl.), 238.
• Khayat, Z. and Schwalbe, C.H. (2001)
  Stereoelectronic influences on the geometry of beta-lactams.
  Poster presented at the American Crystallographic Association Annual Meeting, Los Angeles, CA, July 2001.
• Khayat, Z. and Schwalbe, C.H. (2001)
  Stereoelectronic effects on the geometry of beta-lactams.
  Poster presented at the British Crystallographic Association Annual Meeting, Reading, April 2001.
• Schwalbe, C.H., Rathbone, D.L., Tims, K.J., Billington, D.C., Sandbhor, U. and Padhye, S. (2000)
  Effects of functional group deletion on structural features and antimycobacterial activity in pyridylcarboxamidrazones”.
  Poster presented at the 137th BPS Conference, Birmingham, September 2000. J. Pharm. Pharmacol. 52 (Suppl.), 105.
• Chaudary, S.H., Lambert, P.A. and Schwalbe, C.H. (2000)
  Calculations of the effectiveness of functional groups for aluminium chelation.
  Poster presented at the 137th BPS Conference, Birmingham, September 2000. J. Pharm. Pharmacol. 52 (Suppl.), 106.
• Chaudary, S.H., Lambert, P.A. and Schwalbe, C.H. (2000)
  Molecular orbital calculations on aluminium complexes
  Poster presented at the 137th BPS Conference, Birmingham, September 2000. J. Pharm. Pharmacol. 52 (Suppl.), 223.
• Chaudary, S.H., Lambert, P.A. and Schwalbe, C.H. (2000)
  A U87-MG model for evaluating potential chelators of aluminium
  Poster presented at the 137th BPS Conference, Birmingham, September 2000. J. Pharm. Pharmacol. 52 (Suppl.), 232.
• Schwalbe, C.H., Rathbone, D.L., Billington, D.C., Sandbhor, U. and Padhye, S. (2000)
  Crystal structures of (hetero)aromatic hydrazine derivatives.
  Poster presented at the American Crystallographic Association Annual Meeting, St. Paul, MN, July 2000.
• Schwalbe, C.H., Rathbone, D.L., Billington, D.C. and Sandbhor, U. (2000)
  Crystal structures of (hetero)aromatic hydrazine derivatives.
  Poster presented at the British Crystallographic Association Spring Meeting, Edinburgh, April 2000.
• Schwalbe, C.H., Gallagher, C., Lowe, P.R., Billington, D. C., Rathbone, D. L. and Tims, K. J. (1999)
  Comparison of structural features and antimycobacterial activity in isomeric pyridylcarboxamidrazones
  Poster presented at the 136th BPS Conference, Cardiff, September 1999. J. Pharm. Pharmacol. 51 (Suppl.), 262.
• Chaudary, S.H., Lambert, P.A. and Schwalbe, C.H. (1999)
  A quantum mechanical approach towards the rational design of suitable ligands for aluminium chelation
  Poster presented at the 136th BPS Conference, Cardiff, September 1999. J. Pharm. Pharmacol. 51 (Suppl.), 293.
• Schwalbe, C.H., Gallagher, C., Lowe, P.R., Billington, D.C., Rathbone, D.L. and Tims, K.J. (1999)
  Crystallographic and computational comparison of isomeric antimycobacterial amidrazones.
  Poster presented at the International Union of Crystallography meeting, Glasgow, June 1999, Acta Cryst., Sect. A (Suppl), A55, 152-153.
• Billington, D.C., Coleman, M.D., Lambert, P.A., Lowe, P.R., Rathbone D.L., Schwalbe, C.H. and Tims, K.J. (1998)
  2-Heteroarylcarboxyamidrazones as potential therapeutic agents for multi-drug resistant TB
  Poster presented at the Royal Pharmaceutical Society Symposium on antimicrobial resistance, London, November 1998.
• Rathbone, D.L., O'Carroll, B., Wallis, M.P., Farrow, K.C., Mahmood, N., Schwalbe, C.H. and Fraser, W. (1998)
  Isomorphous nucleosides with differing anti-HIV activity
  Poster presented at the 135th BPS Conference, Eastbourne, September 1998. J. Pharm. Pharmacol. 50 (Suppl.), 130.
• Schwalbe, C.H., Lowe, P.R., Billington, D.C., Gordon, B. and Rathbone, D.L. (1998)
  Relationship of structural and electronic properties to anti-mycobacterial activity in a series of 2-heteroaryl-carboxyamidrazones.
  Poster presented at the 135th BPS Conference, Eastbourne, September 1998. J.Pharm. Pharmacol. 50 (Suppl.), 245.
• Schwalbe, C.H., Billington, D.C., Gordon, B., Rathbone, D. L. and Lowe, P.R. (1998)
  Crystal architecture of amidrazones.
  Poster presented at the American Crystallographic Association Annual Meeting, Washington, July 1998.
• Sood, G., Schwalbe, C.H. and Fraser, W. (1997)
  Alkylation of purine bases: why, how and where?
  Poster presented at the American Crystallographic Association Annual Meeting, St. Louis, July 1997.
• Schwalbe, C.H., Fraser, W. and Wallis, M. P. (1997)
  Stereoelectronic effect of pentafluorophenoxy and triazolyl-4-substitution in pyrimidine nucleosides.
  Poster presented at the American Crystallographic Association Annual Meeting, St. Louis, July 1997.
• Schwalbe, C.H. and Spiers, I.D. (1996)
  Structural systematics of myo-inositol derivatives.
  Poster presented at the International Union of Crystallography meeting, Seattle, WA, August 1996, Acta Cryst., Sect. A (Suppl), A52, 152-153.
• Schwalbe, C.H. (1996)
  From little acorns: drug design based on small-molecule crystal structures.
  Invited lecture presented at the British Crystallographic Association Annual Meeting, Cambridge, April 1996.

Professor Carl Schwalbe / Aston University / last updated February 2008