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: