Cambridge Structural Database Tutorials from the CSD Workshop, New Orleans, 4/24/2003

 

1. Find the structure published by D. Vega, D. Fernandez and J. A. Ellena in Acta Crystallogr., Sect. C: Cryst. Struct. Commun., 58, m77, (2002).

 

 

2. Find the structure of 8-Methylpyridoxatin.

 

3. Search for the following fragment:

 

 

where 7A = F, Cl, Br, or I.

 

 

4. Search for the following fragment:

 

 

 

where 7A = F, Cl, Br, or I

QA = C, N, or O

Z = any atom except H

Bond C.O can either be single or double.

 

 

5. Define and save important geometric parameters for the fragment:

 

 

where TR = any transition metal and the coordination number of TR is exactly 4. The parameters that will be saved are:

 

 

 

 

 

 

 

 

6. Search for the following fragment:

 

 

where the two central carbons are acyclic (not part of a ring) and are bonded to 1 or 2 hydrogen atoms. The two phenyl groups will be required to be cis (i.e., Cring-C-C-Cring torsion angle between -90 and +_90 degrees). The following parameters will be saved:

 

 

7. Search for intermolecular contact:

 

 

where N is bonded to exactly 3 atoms and there is an intermolecular contact < 2.1 angstroms between O and H. The following parameters will be saved:

 

 

8. Search for the following pharmacophore:

 

 

where the distance between the cationic nitrogen and the center of the carbonyl bond is in the range 5.0 - 5.8 angstroms. This is the distance range required between these two functional groups when acetylcholine and its analogs bind to the enzyme acetylcholinesterase.

 

9. Find di-molybdenum structures which are air-sensitive.

 

10. Find structures that: