Mathematical simulation and X-ray diffraction investigation of the crystal structure of 1-phenyl-1-tert-butyl-3-methyl-1,3-dihydroisobenzofuran

Journal Article · Tue Jul 15 04:00:00 EDT 2008 · Crystallography Reports

DOI:https://doi.org/10.1134/S106377450804010X· OSTI ID:22050957

Zhitkov, I K; Potekhin, K A ^[1]

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1. Vladimir State Pedagogical University (Russian Federation)

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.

• OSTI ID: 22050957
• Journal Information: Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 4 Vol. 53; ISSN 1063-7745; ISSN CYSTE3
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
BENZOFURANS
CHEMICAL REACTIONS
CRYSTAL STRUCTURE
ISOMERS
LEAST SQUARE FIT
MONOCRYSTALS
REFINING
SIMULATION
STRUCTURAL MODELS
SYNTHESIS
X-RAY DIFFRACTION