-
2
-
-
45349087599
-
Conformational polymorphism in organic crystals
-
Nangia A. Conformational polymorphism in organic crystals. Acc. Chem. Res. 2008;41:595-604.
-
(2008)
Acc. Chem. Res.
, vol.41
, pp. 595-604
-
-
Nangia, A.1
-
3
-
-
0034345205
-
Crystallization and polymorphism of conformationally flexible molecules: problems, patterns, and strategies
-
Yu L, Reutzel-Edens SM, Mitchell CA. Crystallization and polymorphism of conformationally flexible molecules: problems, patterns, and strategies. Org. Proc. Res. Dev. 2000;4: 396-402.
-
(2000)
Org. Proc. Res. Dev.
, vol.4
, pp. 396-402
-
-
Yu, L.1
Reutzel-Edens, S.M.2
Mitchell, C.A.3
-
4
-
-
0000664925
-
Twinned crystals of enantiomorphous morphology of racemic alanine induced by optically resolved a-amino acids: a stereochemical probe for the early stages of crystal nucleation
-
Weissbuch I, Kuzmenko I, Vaida M, Zait S, Leiserowitz L, Lahav M. Twinned crystals of enantiomorphous morphology of racemic alanine induced by optically resolved a-amino acids: a stereochemical probe for the early stages of crystal nucleation. Chem. Mater. 1994;6:1258-1268.
-
(1994)
Chem. Mater.
, vol.6
, pp. 1258-1268
-
-
Weissbuch, I.1
Kuzmenko, I.2
Vaida, M.3
Zait, S.4
Leiserowitz, L.5
Lahav, M.6
-
5
-
-
84955381144
-
-
In: Behr J-P, editor. The Lock-and-Key Principle: The State of the Art-100 Years On, John Wiley & Sons, New York
-
Weissbuch I, Popoviz-Biro R, Leiswerowitz L, Lahav M. Lock-and-key processes at crystalline interfaces: relevance to the spontaneous generation of chirality. In: Behr J-P, editor. The Lock-and-Key Principle: The State of the Art-100 Years On, John Wiley & Sons, New York, 1994, pp. 173-246.
-
(1994)
Lock-and-key processes at crystalline interfaces: relevance to the spontaneous generation of chirality
, pp. 173-246
-
-
Weissbuch, I.1
Popoviz-Biro, R.2
Leiswerowitz, L.3
Lahav, M.4
-
6
-
-
27544499568
-
Crystallization on confined engineered surfaces: a method to control crystal size and generate different polymorphs
-
Lee AY, Lee IS, Dette SS, Boerner J, Myerson AS. Crystallization on confined engineered surfaces: a method to control crystal size and generate different polymorphs. J. Am. Chem. Soc. 2005;127:14982-14983.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 14982-14983
-
-
Lee, A.Y.1
Lee, I.S.2
Dette, S.S.3
Boerner, J.4
Myerson, A.S.5
-
7
-
-
32544447571
-
Factors affecting the polymorphic outcome of glycine crystals constrained on patterned substrates
-
LeeAY, Lee IS, Myerson AS. Factors affecting the polymorphic outcome of glycine crystals constrained on patterned substrates. Chem. Eng. Tech. 2006;29:281-285.
-
(2006)
Chem. Eng. Tech.
, vol.29
, pp. 281-285
-
-
Lee, A.Y.1
Lee, I.S.2
Myerson, A.S.3
-
8
-
-
0001743993
-
Molecular recognition at crystal interfaces
-
Weissbuch I, Addadi L, Leiswerowitz L. Molecular recognition at crystal interfaces. Science 1991;253:637-645.
-
(1991)
Science
, vol.253
, pp. 637-645
-
-
Weissbuch, I.1
Addadi, L.2
Leiswerowitz, L.3
-
9
-
-
25444456397
-
Effect of supersaturation on the crystallization of phenylbutazone polymorphs
-
Datta S, Grant DJW. Effect of supersaturation on the crystallization of phenylbutazone polymorphs. Cryst. Res. Technol. 2005;40:233-242.
-
(2005)
Cryst. Res. Technol.
, vol.40
, pp. 233-242
-
-
Datta, S.1
Grant, D.J.W.2
-
10
-
-
0037187083
-
Nucleation control in solution mediated polymorphic phase transformations: the case of 2,6-dihydroxybenzoic acid
-
Davey RJ, Blagden N, Righini S, Alison H, Ferrari ES. Nucleation control in solution mediated polymorphic phase transformations: the case of 2,6-dihydroxybenzoic acid. J. Phys. Chem. B 2002;106:1954-1959.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 1954-1959
-
-
Davey, R.J.1
Blagden, N.2
Righini, S.3
Alison, H.4
Ferrari, E.S.5
-
11
-
-
0030944392
-
Polymorphism in molecular crystals: Stabilization of a metastable form by conformational mimicry
-
Davey RJ, Blagden N, Potts GD, Docherty R. Polymorphism in molecular crystals: Stabilization of a metastable form by conformational mimicry. J. Am. Chem. Soc. 1997;119: 1767-1772.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1767-1772
-
-
Davey, R.J.1
Blagden, N.2
Potts, G.D.3
Docherty, R.4
-
12
-
-
0004294969
-
-
Linacre House, Jordan Hill, Oxford
-
Mullin JW. Crystallization, Linacre House, Jordan Hill, Oxford, 1992.
-
(1992)
Crystallization
-
-
Mullin, J.W.1
-
13
-
-
0347365744
-
Structural and thermodynamic explanations of Ostwald's Rule
-
Threlfall T. Structural and thermodynamic explanations of Ostwald's Rule. Org. Proc. Res. Dev. 2003;7:1017-1027.
-
(2003)
Org. Proc. Res. Dev.
, vol.7
, pp. 1017-1027
-
-
Threlfall, T.1
-
15
-
-
0344152356
-
Polymorph selection: challenges for the future?
-
Blagden N, Davey RJ. Polymorph selection: challenges for the future? Cryst. Growth Des. 2003;3:873-885.
-
(2003)
Cryst. Growth Des.
, vol.3
, pp. 873-885
-
-
Blagden, N.1
Davey, R.J.2
-
16
-
-
0037262232
-
A whole output strategy for polymorph screening: combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal
-
Cross WI, Blagden N, Davey, RJ, Pritchard, RG, Neumann, MA, Roberts, RJ, Rowe RC. A whole output strategy for polymorph screening: combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal. Cryst. Growth Des. 2003;3:151-158.
-
(2003)
Cryst. Growth Des.
, vol.3
, pp. 151-158
-
-
Cross, W.I.1
Blagden, N.2
Davey, R.J.3
Pritchard, R.G.4
Neumann, M.A.5
Roberts, R.J.6
Rowe, R.C.7
-
17
-
-
41549158278
-
From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape
-
Price SL. From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. Phys. Chem. Chem. Phys. 2008;10:1996-2009.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 1996-2009
-
-
Price, S.L.1
-
18
-
-
1042287179
-
The computational prediction of pharmaceutical crystal structures and polymorphism
-
Price SL. The computational prediction of pharmaceutical crystal structures and polymorphism. Adv. Drug Del. Rev. 2004;56:301-319.
-
(2004)
Adv. Drug Del. Rev.
, vol.56
, pp. 301-319
-
-
Price, S.L.1
-
19
-
-
8844268399
-
Toward crystal structure prediction for conformationally flexible molecules: the headaches illustrated by aspirin
-
Ouvrard C, Price SL. Toward crystal structure prediction for conformationally flexible molecules: the headaches illustrated by aspirin. Cryst. Growth Des. 2004;4:1119-1127.
-
(2004)
Cryst. Growth Des.
, vol.4
, pp. 1119-1127
-
-
Ouvrard, C.1
Price, S.L.2
-
20
-
-
34047203749
-
A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital
-
Day GM, Motherwell WDS, JonesW. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital. Phys. Chem. Chem. Phys. 2008;9: 1693-1704.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 1693-1704
-
-
Day, G.M.1
Motherwell, W.D.S.2
Jones, W.3
-
21
-
-
58149174053
-
Molecular polarization effects on the relative energies of the real and putative crystal structures of valine
-
Cooper TG, Hejczyk KE, Jones W, Day GM. Molecular polarization effects on the relative energies of the real and putative crystal structures of valine. J. Chem. The. Comput. 2008;4:1795-1805.
-
(2008)
J. Chem. The. Comput.
, vol.4
, pp. 1795-1805
-
-
Cooper, T.G.1
Hejczyk, K.E.2
Jones, W.3
Day, G.M.4
-
22
-
-
44249089269
-
Conformational variability of molecules in different crystal environments: a database study
-
B64
-
Weng ZF, Motherwell WDS, Allen FH, Cole JM. Conformational variability of molecules in different crystal environments: a database study. Acta Cryst. 2008; B64:348-362.
-
(2008)
Acta Cryst.
, pp. 348-362
-
-
Weng, Z.F.1
Motherwell, W.D.S.2
Allen, F.H.3
Cole, J.M.4
-
23
-
-
84889370066
-
-
MOE 10, Chemical Computing Group, Inc., 1010 Sherbrooke Street West, Suite 910, Montréal, Québec, Canada
-
MOE 2008.10, Chemical Computing Group, Inc., 1010 Sherbrooke Street West, Suite 910, Montréal, Québec, Canada. http://www.chemcomp.com
-
(2008)
-
-
-
24
-
-
34447260582
-
An all-electron numerical method for solving the local density functional for polyatomic molecules
-
Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990;92:508-517.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 508-517
-
-
Delley, B.1
-
25
-
-
0034319689
-
From molecules to solids with the DMol3 approach
-
Delley B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 2000;113:7756-7764.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 7756-7764
-
-
Delley, B.1
-
26
-
-
84889489831
-
-
Accelrys Software. Material Studio 4.4 DMol3; Accelrys Software, Inc., San Diego, CA, 2008.
-
Accelrys Software. Material Studio 4.4 DMol3; Accelrys Software, Inc., San Diego, CA, 2008.
-
-
-
-
28
-
-
84961976147
-
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
-
Andzelm J,Kölmel C, Klamt A. Incorporation of solvent effects into density functional calculations of molecular energies and geometries. J. Chem. Phys. 1995;103:9312-9320.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 9312-9320
-
-
Andzelm, J.1
Kölmel, C.2
Klamt, A.3
-
29
-
-
77249127120
-
Benchmark databases of nonbonded interactions and their use to test density functional theory
-
Zhao Y, Truhlar DG. Benchmark databases of nonbonded interactions and their use to test density functional theory. J. Chem. Theory Comput. 2005;1:415-432.
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 415-432
-
-
Zhao, Y.1
Truhlar, D.G.2
-
31
-
-
84889397231
-
-
COSMOtherm, Version C2.1_0109, COSMOLogic GmbH, Leverkusen, Germany.
-
COSMOtherm, Version C2.1_0109, COSMOLogic GmbH, Leverkusen, Germany.
-
-
-
-
32
-
-
0002548086
-
Towards the description of van der Waals interactions within density functional theory
-
Lein M, Dobson JF, Gross EKU. Towards the description of van der Waals interactions within density functional theory. J. Comput. Chem. 1999;20:12-22.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 12-22
-
-
Lein, M.1
Dobson, J.F.2
Gross, E.K.U.3
-
33
-
-
0040759177
-
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
-
Weigend F,Häser M, Patzelt H, Ahlrichs R. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency. Chem. Phys. Lett. 1998;294:143-152.
-
(1998)
Chem. Phys. Lett.
, vol.294
, pp. 143-152
-
-
Weigend, F.1
Häser, M.2
Patzelt, H.3
Ahlrichs, R.4
-
34
-
-
84889484686
-
-
TURBOMOLE, V6.0 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007.
-
TURBOMOLE, V6.0 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007.
-
-
-
-
35
-
-
0000960167
-
A convenient technique for the measurement and assignment of long-range carbon-13 proton coupling constants
-
Keeler J, Neuhaus D, Titman JJ. A convenient technique for the measurement and assignment of long-range carbon-13 proton coupling constants. Chem. Phys. Lett. 1988;146:545-548.
-
(1988)
Chem. Phys. Lett.
, vol.146
, pp. 545-548
-
-
Keeler, J.1
Neuhaus, D.2
Titman, J.J.3
-
36
-
-
33749018830
-
Solvent-dependent conformational switching of N-phenylhydroxamic acid and its application in crystal engineering
-
Yamasaki R, Tanatani A, Azumaya I, Masu H, Yamaguchi K, Kagechika H. Solvent-dependent conformational switching of N-phenylhydroxamic acid and its application in crystal engineering. Cryst. Growth Des. 2006;9:2007-2010.
-
(2006)
Cryst. Growth Des.
, vol.9
, pp. 2007-2010
-
-
Yamasaki, R.1
Tanatani, A.2
Azumaya, I.3
Masu, H.4
Yamaguchi, K.5
Kagechika, H.6
-
37
-
-
0035515330
-
Using pentafluorophenyl as a Lewis acid to stabilize a cis secondary amide conformation
-
Forbes CC, Beatty AM, Smith BD. Using pentafluorophenyl as a Lewis acid to stabilize a cis secondary amide conformation. Org. Lett. 2001;3:3595-3598.
-
(2001)
Org. Lett.
, vol.3
, pp. 3595-3598
-
-
Forbes, C.C.1
Beatty, A.M.2
Smith, B.D.3
-
38
-
-
0035157406
-
Polymorphs screening: influence of solvents on the rate of solvent-mediated polymorphic transformation
-
Gu C, Young JrV, Grant DJW. Polymorphs screening: influence of solvents on the rate of solvent-mediated polymorphic transformation. J. Pharm. Sci. 2001;90:1878-1890.
-
(2001)
J. Pharm. Sci.
, vol.90
, pp. 1878-1890
-
-
Gu, C.1
Young Jr., V.2
Grant, D.J.W.3
-
39
-
-
18744373010
-
Identifying the stable polymorph early in the drug discovery-- development process
-
MillerJM,CollmanBM,GreeneLR,GrantDJW,BlackburnAC. Identifying the stable polymorph early in the drug discovery-- development process. Pharm. Dev. Technol. 2005;10:291-297.
-
(2005)
Pharm. Dev. Technol.
, vol.10
, pp. 291-297
-
-
Miller, J.M.1
Collman, B.M.2
Greene, L.R.3
Grant, D.J.W.4
Blackburn, A.C.5
-
40
-
-
0001732841
-
Studien Uber Die Bildung und Umwandlung Fester Korper
-
Ostwald W. Studien Uber Die Bildung und Umwandlung Fester Korper. Z. Physik. Chem. 1897;22:289-302.
-
(1897)
Z. Physik. Chem.
, vol.22
, pp. 289-302
-
-
Ostwald, W.1
-
41
-
-
0033572587
-
Crystal structures and solvent-mediated transformation of taltireline polymorphs
-
Maruyama S, Ooshima H, Kato J. Crystal structures and solvent-mediated transformation of taltireline polymorphs. Chem. Eng. J. 1999;75:193-200.
-
(1999)
Chem. Eng. J.
, vol.75
, pp. 193-200
-
-
Maruyama, S.1
Ooshima, H.2
Kato, J.3
-
42
-
-
0034745824
-
Mechanism of the solvent-mediated transformation of taltirelin polymorphs promoted by methanol
-
Maruyama S, Ooshima H. Mechanism of the solvent-mediated transformation of taltirelin polymorphs promoted by methanol. Chem. Eng. J. 2001;81:1-7.
-
(2001)
Chem. Eng. J.
, vol.81
, pp. 1-7
-
-
Maruyama, S.1
Ooshima, H.2
-
43
-
-
0001635093
-
The Cambridge Structural Database: a quarter of a million crystal structures and rising
-
B35
-
Allen FH, Bellard S, Brice MD, Cartwright BA, Doubleday A, Higgs H, Hummelink TWA, Hummelink-Peters BG, Kennard O, Motherwell WDS, Rodgers JR,Watson DG. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. 1979;B35:2331-2339.
-
(1979)
Acta Cryst.
, pp. 2331-2339
-
-
Allen, F.H.1
Bellard, S.2
Brice, M.D.3
Cartwright, B.A.4
Doubleday, A.5
Higgs, H.6
Hummelink, T.W.A.7
Hummelink-Peters, B.G.8
Kennard, O.9
Motherwell, W.D.S.10
Rodgers, J.R.11
Watson, D.G.12
-
44
-
-
34748893096
-
Characterization and selective crystallization of famotidine polymorphs
-
Lu J, Wang X-J, Yand X, Ching C-B. Characterization and selective crystallization of famotidine polymorphs. J. Pharm. Sci. 2007;96:2457-2468.
-
(2007)
J. Pharm. Sci.
, vol.96
, pp. 2457-2468
-
-
Lu, J.1
Wang, X.-J.2
Yand, X.3
Ching, C.-B.4
-
45
-
-
0034345221
-
Dealing with the impact of ritonavir polymorphs on the late stages of bulk drug process development
-
Chemburkar SR, Bauer J, Deming K, Spiwek H, Patel K, Morris J, Henry R, Spanton S, Dziki W, Porter W, Quick J, Bauer P, Donaubauer J, Narayanan BA, Soldani M, Riley D, McFarland K. Dealing with the impact of ritonavir polymorphs on the late stages of bulk drug process development. Org. Proc. Res. Dev. 2000;4:413-417.
-
(2000)
Org. Proc. Res. Dev.
, vol.4
, pp. 413-417
-
-
Chemburkar S.R Bauer, J.1
Deming, K.2
Spiwek, H.3
Patel, K.4
Morris, J.5
Henry, R.6
Spanton, S.7
Dziki, W.8
Porter, W.9
Quick, J.10
Bauer, P.11
Donaubauer, J.12
Narayanan, B.A.13
Soldani, M.14
Riley, D.15
McFarland, K.16
|