Crystal structure of the biclotymol-N,N-dimethylacetamide solvate 1:1: Experimental and theoretical conformational analysis of biclotymol molecule

Structural Chemistry

Volumn 21, Issue 3, 2010, Pages 503-510

  Nicolaï, Béatrice ^a   Mahé, Nathalie ^a  

^a UNIVERSITÉ PARIS DESCARTES   (France)

Author keywords

Ab initio; Bisphenols; Chlorophenols; Conformational analysis; Semi empirical; Solvated crystal structure

Indexed keywords

EID: 77952289265     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-009-9578-x     Document Type: Article

References (26)

1. Harris KDM, Tremayne M, Kariuki BM (2001) Angew Chem Ind Ed 40: 1626.
2. David WIF, Shankland K (2008) Acta crystallogr A64: 52.
3. Middleton DA, Peng X, Saunders D, Shankland K, David WIF, Markvardsen AJ (2002) Chem Commun 1976.
4. Rantsordas S, Perrin M, Thozet A (1978) Acta Crystallogr B34: 1198.
5. Rantsordas S, Perrin M, Thozet A, Lecocq S (1981) Acta crystallogr B37: 1253.
6. Rantsordas S, Perrin M (1982) Acta crystallogr B38: 1871.
7. Chetkina LA, Nelsky VK (2005) Crystallogr Rep 50(4): 622.
8. Céolin R, Tamarit JL, Barrio M, Lopez DO, Nicolaï B, Veglio N, Perrin M-A, Espeau P (2008) J Pharm Sci 97(9): 3927.
9. Brittain HG (1999) Polymorphism in pharmaceutical solids. Marcel Dekker, New York.
10. Brittain HG (2009) J Pharm Sci 98(5): 1617.
11. Mahé N, Nicolaï B, Céolin R (2008) X ray structure analysis 24: x143.
12. Mahé N, Nicolaï B, Céolin R (2008) X ray structure analysis 24: x193.
13. Rantsordas S, Royer J, Tinland B (1986) J Mole Struct (THEOCHEM) 136: 147.
14. Enraf-Nonius, CAD4 Express Software, Enraf-Nonius, Delft, The Nederlands (1994).
15. Harms K, Wocadlo S (1995) XCAD-CAD4 Data reduction. University of Marburg, Marburg.
16. Altomare A, Burla MC, Camalli M, Cascarano GL, Giacovazzo C, Guagliardi A, Moliterni AGG, Polidori G, Spagna R (1999) J Appl Cryst 32: 115.
17. Sheldrick GM (2008) Acta Crystallogr A64: 112.
18. Farrugia LJ (1999) J Appl Cryst 32: 837.
19. Spek AL (2003) J Appl Cryst 36: 7.
20. Spek AL (2008) PLATON, A multipurpose crystallographic tool. Utrecht University, Utrecht.
21. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107: 3902.
22. Stewart JJP (1990) J Comput Aided Mol Des 4: 1.
23. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14: 1347.
24. Gordon MS, Schmidt MW (2005) Theory and applications of computational chemistry, the first forty years. In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Elsevier, Amsterdam.
25. Schaftenaar G, Noordik JH (2000) J Comput Aided Mol Des 14: 123.
26. Grabowski J (2006) Challenges and advances in computational chemistry and physics. In: Grabowski S (ed) Hydrogen bonding-new insights, vol 3. Springer, Dordrecht.