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The crystal structure of givinostat hydrochloride monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Givinostat hydrochloride monohydrate Form I crystallizes in the space group P21 (#4) with a = 7.98657(17), b = 8.20633(10), c = 18.2406(6) Å, β = 98.1069(13)°, V = 1,183.55(4) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of cations and anions/water molecules parallel to the ab-plane. The cations stack along the a-axis, with the phenyl and naphthalene rings alternating in the stacks. Hydrogen bonds link the cations, anions, and water molecules in two-dimensional networks parallel to the ab-plane. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).
The crystal structure of ethynodiol diacetate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Ethynodiol diacetate crystallizes in space group P21 (#4) with a = 17.4055(12), b = 7.25631(17), c = 19.6008(14) Å, β = 116.2471(23)°, V = 2,220.33(13) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating layers of the two independent molecules parallel to the (101) plane. The molecules do not interact strongly with each other, as reflected by the low density of 1.150 g/cm3. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).