Crossref journal-article
Royal Society of Chemistry (RSC)
Chem. Soc. Rev. (292)
Abstract

Organic Crystal Structure Prediction methods generate the thermodynamically plausible crystal structures of a molecule. There are often many more such structures than experimentally observed polymorphs.

Bibliography

Price, S. L. (2014). Predicting crystal structures of organic compounds. Chem. Soc. Rev., 43(7), 2098–2111.

Authors 1
  1. Sarah L. Price (first)
References 53 Referenced 461
  1. 10.1080/0889311X.2010.517526 / Crystallogr. Rev. by Day (2011)
  2. 10.1021/cg1013335 / Cryst. Growth Des. by Bernstein (2011)
  3. J. Bernstein , Polymorphism in Molecular Crystals , Clarendon Press , Oxford , 2002 / Polymorphism in Molecular Crystals by Bernstein (2002)
  4. 10.1021/ar100040r / Acc. Chem. Res. by Yu (2010)
  5. 10.1021/ja403264c / J. Am. Chem. Soc. by Desiraju (2013)
  6. 10.1002/jps.21554 / J. Pharm. Sci. by Sun (2009)
  7. R. Hilfiker , Polymorphism in the Pharmaceutical Industry , Wiley-VCH , Weinheim , 2006 (10.1002/3527607889) / Polymorphism in the Pharmaceutical Industry by Hilfiker (2006)
  8. R. A. Storey and I.Ymén , Solid state characterization of pharmaceuticals , Wiley , Chichester , 2012 / Solid state characterization of pharmaceuticals by Storey (2012)
  9. 10.1107/S0108768105020021 / Acta Crystallogr., Sect. B: Struct. Sci. by van de Streek (2005)
  10. 10.1039/b309040j / Chem. Soc. Rev. by Allen (2004)
  11. 10.1021/cg060838j / Cryst. Growth Des. by Stahly (2007)
  12. 10.1021/ar800147t / Acc. Chem. Res. by Price (2009)
  13. 10.1021/cg2005612 / Cryst. Growth Des. by Habgood (2011)
  14. 10.1016/j.drudis.2007.11.006 / Drug Discovery Today by Llinas (2008)
  15. 10.1107/S0108768111042868 / Acta Crystallogr., Sect. B: Struct. Sci. by Bardwell (2011)
  16. 10.1021/cg301506x / Cryst. Growth Des. by Braun (2013)
  17. 10.1002/anie.201101040 / Angew. Chem., Int. Ed. by Schmidt (2011)
  18. 10.1016/j.ijpharm.2011.03.063 / Int. J. Pharm. by Mohamed (2011)
  19. 10.1021/cg400090r / Cryst. Growth Des. by Ismail (2013)
  20. 10.1021/cr400249d / Chem. Rev. by Cruz-Cabeza
  21. 10.1021/cg3007348 / Cryst. Growth Des. by Uzoh (2012)
  22. 10.1021/jp710575h / J. Phys. Chem. B by Neumann (2008)
  23. 10.1107/S0108768112045636 / Acta Crystallogr., Sect. B: Struct. Sci. by Vasileiadis (2012)
  24. 10.1021/cg301826s / Cryst. Growth Des. by Bhardwaj (2013)
  25. 10.1039/B304631A / CrystEngComm by Steed (2003)
  26. {'key': 'C3CS60279F-(cit26)/*[position()=1]', 'first-page': '399', 'volume': '10', 'author': 'Mohamed', 'year': '2008', 'journal-title': 'CrystEngComm'} / CrystEngComm by Mohamed (2008)
  27. A. Gavezzotti , Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids , Oxford University Press , Oxford , 2007 / Molecular Aggregation: Structure Analysis and Molecular Simulation of Crystals and Liquids by Gavezzotti (2007)
  28. 10.1002/jcc.540140406 / J. Comput. Chem. by Holden (1993)
  29. A. J. Stone , The Theory of Intermolecular Forces , Oxford University Press , Oxford , 2nd edn, 2013 (10.1093/acprof:oso/9780199672394.001.0001) / The Theory of Intermolecular Forces by Stone (2013)
  30. 10.1021/jp050121r / J. Phys. Chem. B by Neumann (2005)
  31. 10.1021/cg4002797 / Cryst. Growth Des. by Lund (2013)
  32. 10.1002/chem.201100689 / Chem.–Eur. J. by Kendrick (2011)
  33. 10.1080/01442350802102387 / Int. Rev. Phys. Chem. by Price (2008)
  34. 10.1063/1.2937446 / J. Chem. Phys. by Karamertzanis (2008)
  35. 10.1039/c3nj00181d / New J. Chem. by Gavezzotti (2013)
  36. 10.1021/cg049651n / Cryst. Growth Des. by Day (2005)
  37. 10.1039/c004164e / Phys. Chem. Chem. Phys. by Price (2010)
  38. 10.1021/ct800195g / J. Chem. Theory Comput. by Cooper (2008)
  39. 10.1021/ct100597e / J. Chem. Theory Comput. by Kazantsev (2011)
  40. 10.1039/c1cc11634g / Chem. Commun. by Arlin (2011)
  41. 10.1107/S0021889807067908 / J. Appl. Crystallogr. by Macrae (2008)
  42. 10.1021/cg201203u / Cryst. Growth Des. by Braun (2011)
  43. 10.1107/S2052519213018861 / Acta Crystallogr., Sect. B: Struct. Sci. by Price (2013)
  44. 10.1021/jp709764e / J. Phys. Chem. B by Karamertzanis (2008)
  45. 10.1039/c1cp20249a / Phys. Chem. Chem. Phys. by Habgood (2011)
  46. 10.1002/chem.200800668 / Chem.–Eur. J. by Cruz-Cabeza (2008)
  47. 10.1039/c1cc10762c / Chem. Commun. by Braun (2011)
  48. 10.1039/b701299c / Chem. Commun. by Cruz-Cabeza (2007)
  49. 10.1038/nature10125 / Nature by Jones (2011)
  50. 10.1021/op000058y / Org. Process Res. Dev. by Threlfall (2000)
  51. 10.1021/cg025589n / Cryst. Growth Des. by Cross (2003)
  52. 10.1039/c3sc51419f / Chem. Sci. by Bucar (2013)
  53. 10.1002/chem.201204369 / Chem.–Eur. J. by Eddleston (2013)
Dates
Type When
Created 11 years, 9 months ago (Nov. 22, 2013, 7:10 a.m.)
Deposited 1 year, 4 months ago (April 17, 2024, 11:56 a.m.)
Indexed 39 minutes ago (Aug. 28, 2025, 12:34 a.m.)
Issued 11 years, 7 months ago (Jan. 1, 2014)
Published 11 years, 7 months ago (Jan. 1, 2014)
Published Online 11 years, 7 months ago (Jan. 1, 2014)
Funders 0

None

@article{Price_2014, title={Predicting crystal structures of organic compounds}, volume={43}, ISSN={1460-4744}, url={http://dx.doi.org/10.1039/c3cs60279f}, DOI={10.1039/c3cs60279f}, number={7}, journal={Chem. Soc. Rev.}, publisher={Royal Society of Chemistry (RSC)}, author={Price, Sarah L.}, year={2014}, pages={2098–2111} }