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Table Of Contents

1.1 Introduction
1.2 Organisation and Management of Crystallographic Information
1.2.1 Validation of New Crystal Structures: Mogul
1.3 Organisation of Crystallographic Information for Crystal Engineering
1.3.1 IsoStar
1.3.2 CSDContact
1.3.3 CSDSymmetry
1.5 Search for Functional Group Exchanges: GRX
1.6 Search for Solvated and Unsolvated Structures: Solvates
1.6.1 Tools to Examine Structural Similarity
1.7 Clustering and Classifying CSD Search Results: dSNAP
1.8 The PXRD Profile as a Structural Descriptor
1.8.1 IsoQuest
1.8.2 Self-organising maps
1.8.3 Discrimination of polymorphs and redeterminations
1.9 Identifying Supramolecular Constructs: XPac
1.10 Concluding Remarks: The Future Role of Crystallographic Databases
References
2.1 Introduction
2.2 Methods used to Predict Crystal Structures
2.2.1 Search Methods
2.2.2 Evaluating the Computer-generated Crystal Structures
2.3 Current Capabilities of Crystal Structure Prediction
2.3.1 The Blind Tests
2.3.2 Further Assessments of Crystal Structure Prediction
2.3.3 Flexible Molecules
2.4 Exploration of Crystal Forms. A Case Study: Carbamazepine
2.4.2 Solvate and Co-crystal Formation
2.4.3 Computational Solid Form Screening?
2.5 Summary
Acknowledgements
3.1 Introduction
3.2 Exploring Crystal Form Diversity
3.4.1 Indinavir sulfate ethanolate – a case of a salt hydrate/solvate
3.5 AMG517 and Celecoxib – ‘Spring and Parachute’ Approach
3.6 Carbamazepine – Stabilization Against a Hydrate
3.7 Theophylline:Phenobarbital – Two is Better Than One
3.8 Delaviridine Mesylate – Material Misbehaviour
3.9 Summary and Outlook
4.1 Introduction
4.2.1 Crystal structure of I (CTAB–p-hydroxybenzoic acid)
4.2.2 Crystal structure of II (CTAB–m-cyanophenol)
4.2.3 Crystal structure of III (CTAB–p-cresol)
4.2.4 Crystal structure of IV (CTAB–hydroquinone)
4.2.5 Crystal structure of V (CTAB–o-iodophenol)
4.2.6 Crystal structure of VI (MTAB–o-iodophenol)
4.2.8 Crystal structure of IX (DTAB–p-hydroxybenzoic acid)
4.4 Complex Formation of Biphenyl with Cationic Surfactants [54]
4.5 Complex Formation of Odd-Number Surfactants with Biphenyl [54]
4.6 Common Packing Mode in the Complexes [53]
4.7 Complex Formation by Grinding in a Mortar [54]
4.8 C-H...π interactions [53]
4.9 Complex Formation of Anionic Surfactants with Aromatic Compounds [54]
4.11 Enhanced Thermal Stability of Perfumes [55, 80]
4.13 Hydroquinone Complexes [83]
4.14 Application to Whitening Agents [88]
5.1 Introduction
5.2 Hydrogen Bonding in Ureas and Amides
5.3 Pyridyl Ureas and Amides
5.4 Nitrophenyl Ureas and Amides
5.5 Molecular Conformation and Hydrogen Bonding
5.6 Supramolecular HSAB Interactions
5.7 gem-Alkynols
5.8 Conclusions
Persistence of N–H...S Hydrogen Bonding in Thiocarbamide Structures
6.1 Introduction
6.2 Supramolecular Aggregation Patterns in the Thiocarbamides
6.2.1 Cyclic thiocarbamides – five-membered rings
6.2.4 Acyclic thiocarbamides – Z configuration
6.2.5 Co-crystals containing thiocarbamides
6.3 Conclusions
7.1 Introduction
7.2 Primary Amides Containing a Pyridine Moiety
7.2.1 Amides directly linked to a pyridine moiety
7.2.2 Primary amide and pyridine linked by spacer units
7.3 Co-crystals with Primary Amidopyridines
7.3.1 Combination of amides for co-crystallization
7.4 Secondary Amides Containing a Pyridine Moiety
7.4.1 Monoamide and monopyridine derivatives
7.5 Bis-Amidopyridine Derivatives
7.5.1 C-Terminal bis-amidopyridines
7.5.2 N-Terminal bis-amidopyridines (reverse amides)
7.7 Triamidopyridine Derivatives
7.7.1 2-Pyridyl based systems
7.7.2 3-Pyridyl and 4-pyridyl based systems
7.8 Conclusions
8.1 Introduction
8.2 Inclusion Compounds with Urea/Thiourea-Anion Host Lattices
8.2.2 Carbonate and Oxalate as Prolific Hydrogen-Bond Acceptors
8.2.4 Generation and Trapping of Labile Anions
8.3.1 Cyclic Oxocarbon Acids
8.3.2 Trapping Cyclic Oxocarbon Dianions in the Crystalline State
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057 Organic Crystal Engineering

057 Organic Crystal Engineering

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Published by: biofaares on Mar 31, 2011
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