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Mathematical simulation and X-ray diffraction investigation of the crystal structure of 1-phenyl-1-tert-butyl-3-methyl-1,3-dihydroisobenzofuranстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 сентября 2016 г.
- Авторы: Maleev A.V., Zhitkov I.K., Potekhin K.A.
- Журнал: Crystallography Reports
- Том: 53
- Номер: 4
- Год издания: 2008
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 613
- Последняя страница: 618
- DOI: 10.1134/S106377450804010X
- Аннотация: An algorithm for using a priori generation of crystal structures by the discrete modeling method for the interpretation of data obtained from single-crystal X-ray diffraction experiments is considered. The crystal structure of 1-phenyl-1-tert-butyl-3-methyl-1,3-dihydroisobenzofuran is mathematically simulated using the discrete modeling of molecular packings and studied by X-ray diffraction. The simulation is performed for two isomers of the initial chemical compound that are possible from the viewpoint of the mechanism of the chemical reaction used in the synthesis of this compound. Appropriate models that can serve as starting models for solving and refining the crystal structure with the use of X-ray diffraction data are chosen from a complete set of calculated structural models in accordance with specific criteria. The structure is solved using a starting model calculated using the discrete modeling method and refined by the full-matrix least-squares procedure.
- Добавил в систему: Малеев Андрей Владимирович