Add time:08/19/2019         Source:sciencedirect.com

The solid state structures of the (—)‐n‐heptylcarbamate of geneseroline (cas 123871-10-3) and its hydrochloride salt were determined by single crystal X‐ray diffraction analysis. Both compounds gave crystals belonging to the orthorhombic P212121 space group with a = 27.597(7) Å, b = 8.899(2) Å, c = 9.290(2) Å, V = 2281.5(9) Å3, Z = 4, and R = 0.0682 for the base and a = 11.300(1) Å, b = 8.3485(5) Å, c = 24.141(2) Å, V = 2277.3(3) Å3, Z = 4, and R = 0.0482 for the salt. X‐ray and 1H NMR analysis revealed that the base is a 1,2‐oxazine derivative. The six‐membered ring adopts a 4C1 chair conformation in the solid‐state, whereas, in CDCl3 solution, it exists as a mixture of two possible chair conformers, 4C1 and 1C4, with the N‐methyl group in the equatorial position (ratio ≈ 75:25). The salt is an N‐oxide derivative; the five‐membered ring adopts different envelope conformations in the solid‐state and in CDCl3 solution, suggesting a certain flexibility. In more polar solvents, the salt partially undergoes fast inversion at the tetrahedral nitrogen, giving rise to the corresponding epimer.

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