Warning: This page uses Cascading Style Sheets. We recommend you upgrade to a current version of your favourite browser.

cposs logo

Control and Prediction of the Organic Solid State

CPOSS Home

Project Background

Project publications

Other project publicity

DMACRYS

The Computational Database

The Experimental Database

Personnel

PDRA & PhD Opportunities

UCL Home

UCL Chemistry Home

 

The Database

The CPOSS database of computed crystal structures holds details of the hypothetical crystal structures generated in the computational searches carried out at UCL. The database and the associated shared filestore containing the structures in .res format and the other input files are held and maintained at UCL.

Typically, the following information is held for each structure.

  • Name of molecule, formula, CSD REFCODES, IUPAC systematic name, common name
  • Conformation used in the search, how this conformation was derived, energy difference from fully ab initio conformation
  • Potential used in the search
  • Cell parameters
  • Space group
  • Total lattice energy (for ranking likelihood of observing structures)
  • Growth Volume Rates and Attachment Energies
  • Lowest eigenvalue of shear, elastic stiffness
  • Harmonic modes

Full details of the data stored and descriptions of how the calculations are made can be found in our full database information.

Information on hypothetical structures for the following molecules are currently available.

  • All targets from the CCDC Blind Tests from the 2004 test (third blind test) onwards
  •  
  • 3,4-Dehydroproline anhydride
  • (-)-(2S)-1,2,3,4-Tetrahydro-2,6-dimethylquinoline
  • (R)-1-phenylethylammonium (R)-2-phenylbutyrate
  • (R)-1-phenylethylammonium (R)-2-phenylpropanoate
  • (R)-1-phenylethylammonium (S)-2-phenylbutyrate
  • (R)-1-phenylethylammonium (S)-2-phenylpropanoate
  • (S)-(+)-5-Hydroxymethyl-2-oxazolidinone
  • 1,4-Dicyanobenzene
  • 1,4-dicyanobenzene
  • 1,4-Dicyanobenzene - Succinic Acid cocrystal
  • 1-benzyl-1H-tetrazole
  • 2 molecules of 4-aminobenzoic acid - 1 molecule of 2,2'-bipyridyl
  • 2 Progesterone - Pyrene
  • 2,2'-Bipyridyl
  • 2,3-Dichloronitrobenzene
  • 2,4-Dichloronitrobenzene
  • 2,5-Dichloronitrobenzene
  • 2,6-diamino-3,5-dinitro pyrazine
  • 2,6-diamino-3,5-dinitropyridine-1-oxide
  • 2,6-Dichloronitrobenzene
  • 2,6-Dimethylglycoluril
  • 2,9-di-iodo-anthathrone
  • 2-Amino-5-bromo benzoic acid
  • 2-aminobenzamide
  • 2-Aniliobenzoic Acid
  • 2-bromobenzamide
  • 2-Chlorobemzamide
  • 2-Chlorobenzamide
  • 2-fluorobenzamide
  • 2-fluorophenylacetate
  • 2-fluorotoluene
  • 2-Pyridone
  • 3,4-Dichloronitrobenzene
  • 3,4-Dinitrochlorobenzene
  • 3,5-Dichloronitrobenzene
  • 3,5-Dinitrobenzoic acid - Troger's Base cocrystal
  • 3-Aminobenzamide
  • 3-azabicyclo[3.3.1]nonane-2,4-dione
  • 3-Deazauracil
  • 3-fluorotoluene
  • 3-Oxauracil
  • 4-aminobenzamide
  • 4-aminobenzoic acid - 2,2'-bipyridyl
  • 4-aminobenzoic acid - 4-nitrophenylacetic acid
  • 4-cyanopyridine 4-fluorobenzoic acid
  • 4-cyanopyridinium 4-fluorobenzoate
  • 4-dimethylaminopyridine - maleic acid
  • 4-dimethylaminopyridinium - maleate
  • 4-fluorotoluene
  • 4-hydroxycoumarin
  • 4-methylazetidine-2-one
  • 4-methyl-pyrimidin-2-ylamine
  • 5-aminouracil
  • 5-azauracil
  • 5-azauracil monohydrate
  • 5-chlorouracil
  • 5-cyanouracil
  • 5-Ethyluracil
  • 5-Fluoroisatin
  • 5-formyluracil
  • 5-hydroxyuracil
  • 5-nitrouracil
  • 5th blind test XVI
  • 5-vinyluracil
  • 6-Methoxy-coumarin
  • 6-methyluracil
  • 7-Fluoroisatin
  • 7-hydroxycoumarin
  • Acridine
  • Adenine
  • Alloxan
  • Amantadine hydrochloride
  • amino-pyrimidine otolic acid cocrystal
  • Amoxapine
  • Anisole
  • Anthracene
  • Aspirin
  • Azetidine
  • Barbituric Acid
  • Benzophenanthrene
  • beta Resorcylic Acid Dihydrate
  • beta-Resorcylic Acid
  • betaResorcylic Acid Dihydrate
  • betaResorcylic Acid Hemihydrate
  • beta-Resorcylic Acid Hemihydrate
  • betaResorcylic Acid Monohydrate
  • beta-Resorcylic Acid monohydrate
  • Bipyridine - Succinic Acid cocrystal
  • Blind Test 18
  • Blind Test 2010 XX
  • Blind Test XIII
  • BTXIVS
  • Caffeine
  • caffeine - 3-hydroxybenzoic acid
  • caffeine - 4-hydroxybenzoic acid
  • caffeine - salicylic acid
  • Carbamazepine picolinamide cocrystal
  • carbamazepine-isonicotinamide
  • Carbemazepine
  • Carbonic acid
  • CHLOROFORM
  • Chlorothalonil
  • Chlorothiazide
  • Clozapine
  • Coumarin
  • Cyanuric acid
  • Cyclopentane
  • Cyheptamide
  • Cytenamide
  • Cytosine
  • DD,LL-lactide
  • Dibenzocycloheptenylethanone
  • Dibenzosuberenone
  • Dibenzosuberone chloro piperidine derivative
  • DICHLOROMETHANE
  • dihydrocarbamazepine
  • DihydroDibenzocycloheptenylethanone
  • Dipicolinic Acid
  • Eli-Lilly III, LY2806920, 5HT2a Antagonist
  • Eli-Lilly VII, LY2624803, Hypnion HY10275
  • Eniluracil
  • Ephedrine Tartrate
  • Equilin
  • Equilinin
  • Fluorocytosine
  • Fluorouracil
  • FOX-7
  • Gallic Acid
  • Gallic Acid Monohydrate
  • Gentisic Acid
  • Gentisic Acid Dihydrate
  • Gentisic Acid Hemihydrate
  • Gentisic Acid Monohydrate
  • GSK Compund C
  • Guanine
  • Hydantoin
  • Hydrochlorothiazide
  • Hydroxyazabenzotriazole
  • Ibuprofen
  • Imidazole
  • Iminodibenzyl
  • Indomethacin
  • Isobarbituric acid
  • Isocytosine Tautomer 1
  • Isocytosine Tautomer 2
  • Isonicotinamide
  • Loxapine
  • LY2806920 HCl
  • Mannitol
  • Mebendazole form A
  • Mebendazole form C
  • Mefenamic Acid
  • Memantine hydrochloride
  • Methanol
  • methyl-p-hydroxybenzoate
  • m-xylene
  • N-acetyl-iminostilbene
  • Naltrexone
  • Naphthalene
  • Naphthyridinium fumarate
  • Naproxen
  • o-Chlorobenzoic acid
  • Olanzapine
  • orotic acid
  • Otolic acid
  • Oxamic acid
  • o-xylene
  • p-Aminobenzoic acid
  • Parabanic acid
  • Paracetamol
  • Pentachloronitrobenzene
  • Phenanthrenol
  • Phlorglucinol
  • Phlorglucinol dihydrate
  • Phthalimide
  • Piracetam
  • p-nitrophenylacetic acid
  • Progesterone
  • Progesterone - Phenanthrenol
  • Progesterone - Pyrene
  • Propenal
  • p-xylene
  • Pyrene
  • pyridine isophthalic acid cocrystal
  • pyridinium isophthalate
  • Quinolinium fumarate
  • S-3-Chloromandelic Acid
  • Saccharine
  • Salicyl salicylate
  • Sorbitol
  • Succinic Acid
  • Tazofelone
  • Tetrachlorobenzene
  • Tetrolic Acid
  • Thymine
  • Tolfenamic Acid
  • TransFOX-7
  • Uracil
  • Urazole
  • Urea
  • Uric acid

There are also a number of molecules that we have been asked to study as part of industrial collaboration. These cannot be listed above, but are included in our database.

This information and sets of .res or other results files are stored at UCL and are available from Louise on request. In the past, we have provided information on hypothetical polymorphs to the following academic and industrial groups who have interests in forming new polymorphs, but have wanted to link up with our results to easy identification or validate our methods.

  • Dr Colin Pulham, University of Edinburgh (piracetam)
  • Transform Pharmaceuticals (aspirin)
  • Dr Ashwini Nangia, University of Hyderabad (alloxan & cyanuric acid)
  • Dr. C. Foces-Foces, Instituto de Quimica-Fisica Rocasolano - CSIC, Departamento de Cristalografia, Serrano 119, E-28006 Madrid, Spain (selected barbituric acid)
  • Dr. Pete Wood, CCDC (4-aminobenzoic acid and its cocrystals)
  • Dr. Linas Vilciauskas, New York University (coumarin)
    This is being studied by Alexander Shtukenberg in Bart Kahr's group
  • Dr. Wei Gao, Sun Yat-Sen University, China (carbamazepine and dihydrocarbamazepine)
  • Dr. Alfred Lee, Merck & Co., Inc., New Jersey, USA (tolfenamic acid)
  • Prof. Jennifer Swift, Georgetown University, USA (thymine)
  • Dr Mathew Bryant & Dr Andrew Maloney, CCDC (mebendazole, urea, tazofelone, olanzapine)

Many groups have approached the CPOSS project with information on moleules that they have studied, and either have found another polymorph or think that other, unpublished polymorphs might exist. In these cases, they have contacted the project, and challenged us to "predict" the existence of these polymorphs. If you think that you have a compound that we might be able to predict the polymorph of, please have a look at the limitations of our search method, and contact us if the project is viable.

 

Enter secure pages (For project members only - password required)

© UCL Chemistry Department 2003. This page was last updated on 4 April, 2017. If you have any problems with this page please email the WebMaster