Modeling and X-ray diffraction investigation of the crystal structure of 1,1-diphenyl-3-methyl-6,7-dimethoxy-1,3-dihydroisobenzofuran

Journal Article · Sat Nov 15 04:00:00 EST 2008 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774508060138· OSTI ID:22050894

Grashchenko, Y A; Potekhin, K A ^[1]

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1. Vladimir State Pedagogical University (Russian Federation)

The results of a priori generation and X-ray diffraction investigation of the crystal structure of 1,1-diphenyl-3-methyl-6,7-dimethoxy-1,3-dihydroisobenzofuran are reported. The generation is performed by the discrete modeling of molecular packings in a crystal for two possible conformers of the compound under investigation. Appropriate models that can serve as starting models for refining the crystal structure by the fullmatrix least-squares method using the X-ray diffraction data are chosen from a complete set of calculated structural models of the studied compound in accordance with specific criteria. The structure is solved for a starting model calculated by the discrete modeling method and refined according to the full-matrix least-squares procedure.

• OSTI ID: 22050894
• Journal Information: Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 6 Vol. 53; ISSN 1063-7745; ISSN CYSTE3
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BENZOFURANS
CRYSTAL STRUCTURE
CRYSTALS
LEAST SQUARE FIT
MATRICES
PACKINGS
REFINING
SIMULATION
STOWING
STRUCTURAL MODELS
X-RAY DIFFRACTION