Determination of absolute configuration requires additional high quality data, but very often, yes. There are a number of myths surrounding absolute configuration determination, for example, the compound has to contain a bromine, but this is not true. These are some considerations:
- The sample should be good quality and well scattering.
- The material must contain at least two elements and one needs to be oxygen or heavier where copper radiation is used (or silicon for molybdenum radiation).
- The heavier the heaviest element is, the better the determination will be.
- The heaviest atom does not need to be close to any chiral centres, it does not even need to be in the same molecule---the absolute configuration of a chiral steroid can be determined where there is a chloride present or even chloroform of crystallisation.
- Since X-rays are scattered by electrons, it is not possible to distinguish between isotopes.
- Disorder in the region of the chiral centre can make determination of the chirality difficult or even impossible.
- Racemates usually crystallise preferentially, so the racemate may crystallise first or better than the conglomerate from a sample that is less than 100% enantiomerically pure.
- Single crystal X-ray diffraction is a bulk analytical technique, where the bulk is the crystal examined. Thus, the biggest challenge is usually demonstrating that the bulk sample is enantiopure and that the crystal is representative of the bulk. For this reason, it is often wise to recover the crystal studied and compare its analyses with those of the bulk (e.g.~optical rotation).
More details are available in the literature or from Service staff.