|
International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
_chemical.absolute_configuration
Name:_chemical.absolute_configuration
Alias:
_chemical_absolute_configuration
Definition:
Necessary conditions for the assignment of a molecular absolute
configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000).
References:
Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915.
https://doi.org/10.1107/S0108767399004262
Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.
https://doi.org/10.1107/S0021889800007184
Type: Text
The data value must be one of the following:
|
rm | 'reference molecule' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration. |
|
ad | 'anomalous dispersion' Absolute configuration established by anomalous-dispersion effects in diffraction measurements on the crystal. |
|
co | The absolute configuration has been determined by chiro-optical procedures. |
|
dyn | Absolute configuration determined directly from dynamical refinement. |
|
rmad | 'rm + ad' Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal. |
|
syn | 'synthetic' Absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure. |
|
synad | Anomalous dispersion has been used to assign a particular absolute configuration and the absolute configuration is known. For example, the absolute configuration was established by reference to an unchanging chiral centre in the synthetic procedure (as in 'syn') and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal (from 'rmad'). |
|
unk | 'unknown' No firm chemical or anomalous-dispersion evidence for an assignment is available. An arbitrary choice of enantiomer has been made. |
|
. | Inapplicable. |
Category:
chemical
