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Doctoral Thesis
DOI
10.11606/T.54.1973.tde-25102010-113102
Document
Author
Full name
Cesar Cusatis
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 1973
Supervisor
Title in Portuguese
Refinamento da estrutura cristalina de um polimorfo do ácido 5-etil-5-sec-butil barbiturico (butabarbital)
Keywords in Portuguese
Butabarbital
Cristalina
Estrutura
Polimorfo
Abstract in Portuguese
Resultados de medidas de ponto de fusão, análise por raios-x e de espectroscopia infravermelho são apresentados para a identificação de dois polimorfos do ácido 5-etil-5-sec-butil barbitúrico (butabarbital).A estrutura do polimorfo II foi refinada simultaneamente com dois conjuntos de dados de origens diversas. Os dados cristalográficos são: a= 10,280 Å, b= 20,091, c= 11,920, d= 110° 30' monoclínico, grupo espacial I2/c, com oito moléculas por cela unitária.Os resultados obtidos com os dois conjuntos de dados concordam a menos do erro experimental. É comprovada a existência de desordem na estrutura e é feita uma análise dos problemas do refinamento.
Title in English
Refinement of the crystalline structure of a polymorph of the acid 5-ethyl-5-sec-butyl barbiturates (butabarbital)
Keywords in English
Crystalline
polymorph
Structure
Abstract in English
Results of measures of melting point, X-ray analysis and infrared spectroscopy are presented for the identification of two polymorphs of acid 5-ethyl-5-sec-butyl barbiturate (butabarbital).The structure of polymorph II was refined simultaneously with two sets of data of different origins. The crystallographic data is a= 10,280 Å, b= 20,091, c= 11,920, d= 110° 30' monoclinic system, space group I2 / c with eight molecules per unit cell.The results obtained with the two data sets agree nothing experimental error. It neas proved the existence of disorder in the structure and on analyses done about the problems of refinement.
 
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CesarCusatisD.pdf (1.29 Mbytes)
Publishing Date
2010-10-27
 
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