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:

• TR-Cl, TR-N, C-C bond lengths
• Cl-TR-Cl and N-TR-N bond angles
• N-C-C-N torsion angle
• Element symbol of TR.

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:

• Distance between the centroids of the phenyl rings
• Angle between the planes of the phenyl rings.

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:

• O…H, O…N nonbonded distances
• O…H-N and C-O…H angles
• O and H atom labels
• Orthogonal coordinates of the hit fragments.

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:

• contain 1 or 2 osmium atoms and > 6 oxygen atoms
• do not belong to space group P2₁/c
• were determined either by neutron diffraction or with a R-factor < 0.06.