Structure and conformational analysis of a bidentate pro-ligand, C21H34N2S2, from powder synchrotron diffraction data and solid-state DFTB calculations

Ávila, E.E.; Mora, A.J.; Delgado, G.E.; Contreras, R.R.; Rincón, L.; Fitch, A.N.; Brunelli, M.

doi:10.1107/S0108768109027244

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
Schematic representation of the nomenclature used to describe the spatial disposition of rings C and D towards the octahydroquinazolidine system. The conformation of ring A, which can be half-chair or boat, is not shown. The configuration anti-anti with ring A as a half-chair led to the crystal structural solution with the lowest $[\chi^2_{\rm Profile}]$ .

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 65| Part 5| September 2009| Pages 639-646

doi:10.1107/S0108768109027244

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