Ab initiostructure determination of the Γ form ofD-sorbitol (D-glucitol) by powder synchrotron X-ray diffraction

Abstract

A high-resolution powder synchrotron X-ray diffraction pattern of the À form of d-sorbitol has been recorded at 293 K on the BM1B beamline at the ESRF (Grenoble). The starting model of the structure was found by Monte Carlo simulated annealing. The ®nal structure was obtained through Rietveld re®nements performed with soft restraints on interatomic bond lengths and angles. The symmetry is orthorhombic, space group P2 1 2 1 2, with 12 molecules within the cell [a = 24.3012 (2), b = 20.5726 (2), c = 4.8672 (1) A Ê , V = 2433.30 (3) A Ê 3 , Z H = 3, 36 non-H independent atoms]. Crystalline cohesion between neighbouring molecules is achieved by three networks of OÐHÁ Á ÁO hydrogen bonds. The width of the Bragg peaks is interpreted through a microstructural approach in terms of anisotropic strain effects.

Molecular dynamics studies of the conformation of sorbitol

“…the C-1–C-2–C-3–C-4 g − ) population is underestimated in the simulations. This rotamer corresponds to the one observed in the crystalline A form of sorbitol ( tg − ttt ) 11,12. In other words, the experimental data suggest that sorbitol more frequently adopts a sickle-shaped conformation - where the backbone is bent at the C-2–C-3 bond - than in the present simulations, where sorbitol is predominantly linear.…”

Sorbitol Crystallization-Induced Aggregation in Frozen mAb Formulations

“…DSC thermograms showing a metastable polymorph converting to a more stable form has been reported for several molecules (e.g., iopanoic acid, carbamazepine, piroxicam, and pireanide) . Seven crystalline sorbitol forms have been identified at room temperature: two hydrates and five anhydrous forms (termed Α, β, Γ, Δ, and Ε) . Three of these forms (Α, Ε, and hydrate I) have been identified from single‐crystal XRD data .…”

“…Seven crystalline sorbitol forms have been identified at room temperature: two hydrates and five anhydrous forms (termed Α, β, Γ, Δ, and Ε) . Three of these forms (Α, Ε, and hydrate I) have been identified from single‐crystal XRD data . XRD results suggest that the crystalline sorbitol polymorph persists to frozen temperatures as warm as –10°C, but is no longer crystalline at –4°C.…”

Graphite oxide swelling in molten sugar alcohols and their aqueous solutions

“…Sugar alcohols are well crystalline powders which provide high number of rather sharp reflections in XRD patterns and orthorhombic structures. [58][59] Annealing of BGO in molten sugar alcohols resulted in formation of new phase with expanded lattice.…”