Searching for Inorganic Organometallic Substances in Reaxys 2013
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This document provides an overview of searching for inorganic and organometallic substances in Reaxys. It discusses searching by name, molecular formula, structure queries, and using ligand codes. The agenda covers searching for inorganics using these fields, and searching for organometallics and coordination compounds using structure queries and ligand codes. Examples of queries are provided to illustrate how to search for specific substances and properties.
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Searching for Inorganic Organometallic Substances in Reaxys 2013
- 1. SEARCHING FOR INORGANIC AND ORGANOMETALLIC SUBSTANCES IN REAXYS Webinar presented November 19, 2013 Christine Flemming Elsevier Product Training Manager November 19, 2013
- 2. Look for the slides and webinar recordings on SlideShare and YouTube
- 4. AGENDA •Search for inorganic substances using name, molecular formula, and structure queries •Search for organometallic and coordination compounds using structure queries •Search for organometallic and coordination compounds using ligand codes
- 5. INORGANICS 5
- 6. I NEED INFORMATION……. How can I find property data for copper sulfate? Are there any examples of reactions using Tin chloride as a catalyst? Is there any information on tin-doped chromium? 6
- 7. HOW DO I FORMULATE THE QUERY? Structure Name Stannous chloride Tin (ii) chloride Tin dichloride Molecular Formula Cl2Sn SnCl2 CAS # 7772-99-8 7
- 8. Cyanogen bromide CREATE A STRUCTURE FROM A NAME 8
- 9. NAMES AND FORMULAS CAS number, Name, and Molecular formula fields 9
- 11. MOLECULAR FORMULA Best to use: Alphabetical order CNBr Capital letters when appropriate Ranges and wildcards allowed These formats also work: CBrN BrCN Retrieves 27 substances 11
- 12. CHEMICAL NAME Capital letters not necessary cyanogen bromide Wildcards allowed Use operators: is, starts with, ends with, and contains Retrieves 5 substances 12
- 13. CHEMICAL NAME INDEX Use the Index to select names 13
- 15. PREFERRED RN Preferred Registry Number “Best” of several CAS numbers 15
- 16. CHEMICAL NAME SEGMENT Difference between “CN” field and “CNS” field Chemical Name field “is” 9 “starts with” 97 “ends with” 51 “contains” 228 Chemical Name Segment field 172 16
- 17. MORE MOLECULAR FORMULA FIELDS 17
- 18. LINEAR STRUCTURE FORMULA FIELD Use the Linear Structure Formula field when searching for: • • Doped compounds Compounds with a particular charge For doped compounds, the formulas of the dopants are separated from the basis compound by the designation “dot”: Tin-doped chromium Use alphabetical order CrdotSn 18
- 19. LINEAR STRUCTURE FORMULA FIELD Use the Linear Structure Formula field when searching for: • • Doped compounds Compounds with a particular charge For multi-fragment compounds the Mol. formulas of individual fragments are separated from one another by asterisks (*). Zirconium silicate Use alphabetical order Zr(4+)*O4Si(4-) 19
- 20. FRAGMENT MOLECULAR FORMULA FIELD This field is searchable but not displayable Use the Fragment Molecular Formula field to retrieve all compounds containing a given fragment, and the fragments themselves. Find substances containing hexacyanoferrate(III) fragments C6FeN6(3-)* 20
- 21. MF RANGE FIELD This field is searchable but not displayable The MF Range field allows the searching of ranges with molecular formula. It is calculated during the search "on the fly". Search for substances containing Barium, copper, and a variable amount of oxygen Ba2Cu3O(6-8) 21
- 22. ALLOYS This field enables you to search for alloys, glasses and ceramic materials. The content of each constituent, an element or compound, is displayed in the results by a percentage value. The percentage may be shown as weight %, atom %, volume %, or unknown %. Ag2Mg 22
- 23. 23
- 26. STRATEGIES Use Link Nodes 5-membered ring 7-membered ring 8-membered ring 6-membered ring
- 29. Use bond Types STRATEGIES Object> 1. 3. 2. 4. 5. Drag bonds to a common point, then add the Pd 6.
- 30. LIGAND SEARCH FIELDS Multi-center ligand One-center ligand
- 31. LIGAND CODES Use these field codes when setting up your queries There are also “special” ligand fields
- 32. EXAMPLE Find substances where iron is bonded to at least one CO, at least one C, and also bonded to anything else. Query is: LIGO.BASE = 'fe*' AND LIGO.FORM = 'l' AND LIGO.FORM = 'co'
- 33. THANK YOU Next webinar: Tomorrow, Nov. 20, 2013 Reaxys Medicinal Chemistry 10:00 AM – 10:45 AM EDT c.flemming@elsevier.com Please complete the survey that appears at the end of this webinar Thank you!