### Abstract

Two methods for the classification of eight-membered rings
based on a Bayesian analysis are presented. The two methods
share the same probabilistic model for the measurement of
torsion angles, but while the first method uses the canonical
forms of cyclooctane and, given an empirical sequence of eight
torsion angles, yields the probability that the associated
structure corresponds to each of the ten canonical conformations,
the second method does not assume previous knowledge
of existing conformations and yields a clustering classification
of a data set, allowing new conformations to be detected. Both
methods have been tested using the conformational classification
of Csp3 eight-membered rings described in the literature.
The methods have also been employed to classify the solidstate
conformation in Csp3 eight-membered rings using data
retrieved from an updated version of the Cambridge
Structural Database (CSD).

Original language | English |
---|---|

Journal | Acta Crystallographica. Section B: Structural Science |

Volume | 61 |

Pages (from-to) | 585-594 |

ISSN | 0108-7681 |

DOIs | |

Publication status | Published - 2005 |

## Cite this

Pérez, J., Nolsøe, K., Kessler, M., García, L., Pérez, E., & Serrano, J. L. (2005). Bayesian methods for the conformational classification of eight-membered rings.

*Acta Crystallographica. Section B: Structural Science*,*61*, 585-594. https://doi.org/10.1107/S0108768105023931