The molecular and crystal structure of bromomexicanin-E (C14H15O3Br)
Journal of the Chemical Society B: Physical Organic Pub Date: DOI: 10.1039/J29670000355
Abstract
The structure of bromomexicanin-E (C14H15O3Br) has been determined by X-ray diffraction study. The crystals belong to space group P212121 with four molecules in the unit cell. The lattice parameters are a= 6·105, b= 12·171, and c= 17·961 ?. The position of the bromine atom was found from a three-dimension Patterson map. The first Fourier was based on bromine phases and the rest of the structure emerged gradually from three more Fouriers. Anisotropic least-squares refinement has reduced R to 6·2 percent. The structure shows both five-membered rings are cis-fused to the seven-membered rings, the two fusions being cis-syn-cis. The seven-membered ring is bent and in a boat form. The average C–C bond distance is 1·54 ?, the average C![[double bond, length half m-dash]](http://scimg.chem960.com/usr/1/J29670000355.jpg)
C distance is 1·33 ?, and the average CO bond distance is 1·22 ?. The thermal vibrations show considerable anisotropy.
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Journal Name：Journal of the Chemical Society B: Physical Organic
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CAS no.: 89640-58-4
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