LEADER 05256nam 2200661Ia 450 001 9910139502803321 005 20230725044849.0 010 $a1-282-48308-0 010 $a9786612483080 010 $a0-470-68179-9 010 $a0-470-68180-2 035 $a(CKB)2550000000006565 035 $a(EBL)480433 035 $a(SSID)ssj0000341146 035 $a(PQKBManifestationID)11266044 035 $a(PQKBTitleCode)TC0000341146 035 $a(PQKBWorkID)10390576 035 $a(PQKB)10940515 035 $a(MiAaPQ)EBC480433 035 $a(OCoLC)501315926 035 $a(EXLCZ)992550000000006565 100 $a20091212d2010 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aOrganic crystal engineering$b[electronic resource] $efrontiers in crystal engineering /$feditors, Edward Tiekink, Jagadese Vittal, Michael Zaworotko 210 $aHoboken, NJ $cWiley$d2010 215 $a1 online resource (345 p.) 300 $aDescription based upon print version of record. 311 $a0-470-31990-9 320 $aIncludes bibliographical references and index. 327 $aOrganic Crystal Engineering; Contents; List of Contributors; Preface; 1. The Role of the Cambridge Structural Database in Crystal Engineering; 1.1 Introduction; 1.2 Organisation and Management of Crystallographic Information; 1.2.1 Validation of New Crystal Structures: Mogul; 1.2.2 Validation of Structural Discoveries: What is New and What is Not?; 1.3 Organisation of Crystallographic Information for Crystal Engineering; 1.3.1 IsoStar; 1.3.2 CSDContact; 1.3.3 CSDSymmetry; 1.4 New Tools for Database Research; 1.4.1 A General Tool for 3-D Searches of the CSD: 3DSEARCH; 1.4.2 Ad hoc Software 327 $a1.5 Search for Functional Group Exchanges: GRX1.6 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. Computational Crystal Structure Prediction: Towards In Silico Solid Form Screening; 2.1 Introduction 327 $a2.2 Methods used to Predict Crystal Structures2.2.1 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; 2.4.1 Polymorphism and the Influence of Small Molecular Changes on Packing; 2.4.2 Solvate and Co-crystal Formation; 2.4.3 Computational Solid Form Screening?; 2.5 Summary; Acknowledgements; References 327 $a3. Multi-component Pharmaceutical Crystalline Phases: Engineering for Performance3.1 Introduction; 3.2 Exploring Crystal Form Diversity; 3.3 High-throughput Experimentation; 3.4 Examples of 'Form and Formulation'; 3.4.1 Indinavir sulfate ethanolate - a case of a salt hydrate/solvate; 3.4.2 Norfloxacin - polymorphs, solvates, salts, complexes and co-crystals; 3.5 AMG517 and Celecoxib - 'Spring and Parachute' Approach; 3.5.1 ?-Lactam antibiotics and hydrates - the importance of crystallinity; 3.6 Carbamazepine - Stabilization Against a Hydrate 327 $a3.7 Theophylline:Phenobarbital - Two is Better Than One3.8 Delaviridine Mesylate - Material Misbehaviour; 3.9 Summary and Outlook; References; 4. Complex Formation of Surfactants with Aromatic Compounds and their Pharmaceutical Applications; 4.1 Introduction; 4.2 Structures of the Complexes Formed Between Surfactants and Aromatic Compounds; 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) 327 $a4.2.5 Crystal structure of V (CTAB-o-iodophenol) 330 $aOrganic Crystal Engineering provides reviews of topics in organic crystal engineering that will be of interest to all researchers in molecular solid-state chemistry. Specialist reviews written by internationally recognized researchers, drawn from both academia and industry, cover topics including crystal structure prediction features, polymorphism, reactions in the solid-state, designing new arrays and delineating prominent intermolecular forces for important organic molecules. 606 $aMolecular crystals$xResearch 606 $aOrganic solid state chemistry 606 $aCrystal growth 615 0$aMolecular crystals$xResearch. 615 0$aOrganic solid state chemistry. 615 0$aCrystal growth. 676 $a547 676 $a548 701 $aTiekink$b Edward R. T$0867117 701 $aVittal$b Jagadese J$0958289 701 $aZaworotko$b Michael$0986774 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910139502803321 996 $aOrganic crystal engineering$92255220 997 $aUNINA