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Volumn 177, Issue 2, 1999, Pages 231-245

Examples of successful crystal structure prediction: Polymorphs of primidone and progesterone

Author keywords

Crystal structure prediction; Polymorph selection; Polymorphism

Indexed keywords

ANTICONVULSIVE AGENT; PRIMIDONE; PROGESTERONE;

EID: 0033006828     PISSN: 03785173     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0378-5173(98)00348-2     Document Type: Article
Times cited : (40)

References (33)
  • 3
  • 6
    • 0001281257 scopus 로고
    • An approach to the design of molecular solids. Strategies for controlling the assembly of molecules into two-dimensional layered structures
    • Chang Y.-L., West M.-A., Fowler F.W., Lauher J.W. An approach to the design of molecular solids. Strategies for controlling the assembly of molecules into two-dimensional layered structures. J. Am. Chem. Soc. 115:1993;5991-6000.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 5991-6000
    • Chang, Y.-L.1    West, M.-A.2    Fowler, F.W.3    Lauher, J.W.4
  • 9
    • 0542377811 scopus 로고
    • Generation of possible crystal structures from the molecular structure for low-polarity organic compounds
    • Gavezzotti A. Generation of possible crystal structures from the molecular structure for low-polarity organic compounds. J. Am. Chem. Soc. 113:1991;4622-4629.
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 4622-4629
    • Gavezzotti, A.1
  • 10
    • 0001410276 scopus 로고
    • Are crystal structures predictable?
    • Gavezzotti A. Are crystal structures predictable? Acc. Chem. Res. 27:1994;309-314.
    • (1994) Acc. Chem. Res. , vol.27 , pp. 309-314
    • Gavezzotti, A.1
  • 12
    • 0001472216 scopus 로고
    • Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data
    • Gdanitz R.J. Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data. Chem. Phys. Lett. 190:1992;391-396.
    • (1992) Chem. Phys. Lett. , vol.190 , pp. 391-396
    • Gdanitz, R.J.1
  • 13
    • 0012822474 scopus 로고
    • The prediction of yet-unknown molecular crystal structures by solving the packing problem
    • Gdanitz R.J., Karfunkel H.R., Leusen F.J.J. The prediction of yet-unknown molecular crystal structures by solving the packing problem. J. Mol. Graph. 11:1993;275-276.
    • (1993) J. Mol. Graph. , vol.11 , pp. 275-276
    • Gdanitz, R.J.1    Karfunkel, H.R.2    Leusen, F.J.J.3
  • 14
    • 0001531365 scopus 로고    scopus 로고
    • SONHICA (simple optimized non-hierarchical cluster analysis): A new tool for analysis of molecular conformations
    • Gianpaolo B., Emanuela G., Zaliani M.P. SONHICA (simple optimized non-hierarchical cluster analysis): a new tool for analysis of molecular conformations. J. Comp. Chem. 18:1997;1295-1311.
    • (1997) J. Comp. Chem. , vol.18 , pp. 1295-1311
    • Gianpaolo, B.1    Emanuela, G.2    Zaliani, M.P.3
  • 15
    • 84912123059 scopus 로고
    • Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds
    • Holden J.R., Du Z., Ammon H.L. Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds. J. Comp. Chem. 14:1993;422-437.
    • (1993) J. Comp. Chem. , vol.14 , pp. 422-437
    • Holden, J.R.1    Du, Z.2    Ammon, H.L.3
  • 16
    • 84986465505 scopus 로고
    • Ab initio prediction of possible crystal structures for general organic molecules
    • Karfunkel H.R., Gdanitz R.J. Ab initio prediction of possible crystal structures for general organic molecules. J. Comp. Chem. 13:1992;1171-1183.
    • (1992) J. Comp. Chem. , vol.13 , pp. 1171-1183
    • Karfunkel, H.R.1    Gdanitz, R.J.2
  • 17
    • 0006542688 scopus 로고
    • Practical aspects of predicting possible crystal structures on the basis of molecular information only
    • Karfunkel H.R., Leusen F.J.J. Practical aspects of predicting possible crystal structures on the basis of molecular information only. Speedup J. 6:1992;43-50.
    • (1992) Speedup J. , vol.6 , pp. 43-50
    • Karfunkel, H.R.1    Leusen, F.J.J.2
  • 18
    • 0142236572 scopus 로고    scopus 로고
    • Low mode search. An efficient, automated computational method for conformational analysis: Application to cyclic and acyclic alkanes and cyclic peptides
    • Kolossvary I., Guida W.C. Low mode search. An efficient, automated computational method for conformational analysis: application to cyclic and acyclic alkanes and cyclic peptides. J. Am. Chem. Soc. 118:1996;5011-5019.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 5011-5019
    • Kolossvary, I.1    Guida, W.C.2
  • 19
    • 0030230960 scopus 로고    scopus 로고
    • Ab initio prediction of polymorphs
    • Leusen F.J.J. Ab initio prediction of polymorphs. J. Cryst. Growth. 166:1996;900-903.
    • (1996) J. Cryst. Growth , vol.166 , pp. 900-903
    • Leusen, F.J.J.1
  • 20
    • 9144240095 scopus 로고
    • DREIDING: A generic force field for molecular simulations
    • Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 94:1990;8897-8909.
    • (1990) J. Phys. Chem. , vol.94 , pp. 8897-8909
    • Mayo, S.L.1    Olafson, B.D.2    Goddard, W.A.3
  • 22
    • 0018349804 scopus 로고
    • Thermodynamic relationship between α- And β-forms of crystalline progesterone
    • Muramatsu M., Iwahashi M., Takeuchi U. Thermodynamic relationship between α- and β-forms of crystalline progesterone. J. Pharm. Sci. 68:1979;175-177.
    • (1979) J. Pharm. Sci. , vol.68 , pp. 175-177
    • Muramatsu, M.1    Iwahashi, M.2    Takeuchi, U.3
  • 23
    • 0030573078 scopus 로고    scopus 로고
    • The mechanical properties of two forms of primidone predicted from their crystal structures
    • Payne R.S., Roberts R.J., Rowe R.C., McPartlin M., Bashal A. The mechanical properties of two forms of primidone predicted from their crystal structures. Int. J. Pharm. 145:1996;165-173.
    • (1996) Int. J. Pharm. , vol.145 , pp. 165-173
    • Payne, R.S.1    Roberts, R.J.2    Rowe, R.C.3    McPartlin, M.4    Bashal, A.5
  • 24
    • 5544220334 scopus 로고    scopus 로고
    • The generation of crystal structures of acetic acid and its halogenated analogues
    • Payne R.S., Roberts R.J., Rowe R.C., Docherty R. The generation of crystal structures of acetic acid and its halogenated analogues. J. Comp. Chem. 19:1998;1-20.
    • (1998) J. Comp. Chem. , vol.19 , pp. 1-20
    • Payne, R.S.1    Roberts, R.J.2    Rowe, R.C.3    Docherty, R.4
  • 26
    • 0000255819 scopus 로고
    • Molecular self-assemblies: Monte Carlo predictions for the structure of the one-dimensional translation aggregate
    • Perlstein J. Molecular self-assemblies: Monte Carlo predictions for the structure of the one-dimensional translation aggregate. J. Am. Chem. Soc. 114:1992;1955-1963.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 1955-1963
    • Perlstein, J.1
  • 27
    • 0001076693 scopus 로고
    • Molecular packing analysis of benzene crystals. Part 2. Prediction of experimental crystal structure polymorphs at low and high pressure
    • Shoda T., Yamahara K., Okazaki K., Williams D.E. Molecular packing analysis of benzene crystals. Part 2. Prediction of experimental crystal structure polymorphs at low and high pressure. J. Mol. Struct. 333:1995;267-274.
    • (1995) J. Mol. Struct. , vol.333 , pp. 267-274
    • Shoda, T.1    Yamahara, K.2    Okazaki, K.3    Williams, D.E.4
  • 28
    • 0017190162 scopus 로고
    • Prepartion and properties of solid dispersion system containing citric acid and primidone
    • Summers M.P., Enever R.P. Prepartion and properties of solid dispersion system containing citric acid and primidone. J. Pharm. Sci. 65:1976;1613-1617.
    • (1976) J. Pharm. Sci. , vol.65 , pp. 1613-1617
    • Summers, M.P.1    Enever, R.P.2
  • 29
    • 33646076239 scopus 로고
    • Attempted prediction of the crystal structures of six monosaccharides
    • Van Eijck B.P., Mooij W.T.M., Kroon J. Attempted prediction of the crystal structures of six monosaccharides. Acta Crystallogr. B. 51:1995;99-103.
    • (1995) Acta Crystallogr. B , vol.51 , pp. 99-103
    • Van Eijck, B.P.1    Mooij, W.T.M.2    Kroon, J.3
  • 30
    • 0001260283 scopus 로고    scopus 로고
    • Fast clustering of equivalent structures in crystal structure prediction
    • Van Eijck B.P., Kroon J. Fast clustering of equivalent structures in crystal structure prediction. J. Comp. Chem. 18:1997;1036-1042.
    • (1997) J. Comp. Chem. , vol.18 , pp. 1036-1042
    • Van Eijck, B.P.1    Kroon, J.2
  • 31
    • 0001410695 scopus 로고    scopus 로고
    • HUNTER: A conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry'
    • Weiser J., Holthausen M.C., Fitjer L. HUNTER: a conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry'. J. Comp. Chem. 18:1997;1264-1281.
    • (1997) J. Comp. Chem. , vol.18 , pp. 1264-1281
    • Weiser, J.1    Holthausen, M.C.2    Fitjer, L.3
  • 32
  • 33
    • 0004326059 scopus 로고
    • R.A. Young. Oxford: Oxford University Press
    • Young R.A. The Rietveld Method. 1993;Oxford University Press, Oxford.
    • (1993) The Rietveld Method


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.