Modeling and X-ray Diffraction Investigation of the Crystal Structure of 1,1-Diphenyl-3-Methyl-6,7-Dimethoxy-1,3-Dihydroisobenzofuran

Grashchenko YA; Malleev AV; Potekhin KA

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Modeling and X-ray Diffraction Investigation of the Crystal Structure of 1,1-Diphenyl-3-Methyl-6,7-Dimethoxy-1,3-Dihydroisobenzofuran

机译：1,1-二苯基-3-甲基-6,7-二甲氧基-1,3-二氢异苯并呋喃的晶体结构建模和X射线衍射研究

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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 full-matrix 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.

机译：报道了1,1-二苯基-3-甲基-6,7-二甲氧基-1,3-二氢异苯并呋喃的晶体结构的先验结果和X射线衍射研究。通过对所研究化合物的两个可能构象异构体进行晶体中分子堆积的离散建模来进行生成。可以根据特定标准从一组完整的研究化合物的计算结构模型中选择适当的模型，这些模型可以用作使用X射线衍射数据通过全矩阵最小二乘法细化晶体结构的起始模型。对于通过离散建模方法计算并根据全矩阵最小二乘法进行精炼的初始模型，求解该结构。

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《Crystallography reports》 |2008年第6期|共3页
作者
Grashchenko YA; Malleev AV; Potekhin KA;
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正文语种 eng
中图分类晶体学;
关键词
PRIMITIVE UNIT-CELL; MOLECULAR-CRYSTALS; GENERATION;

机译：基本单元电池;分子晶体;生成;

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1. Modeling and X-ray Diffraction Investigation of the Crystal Structure of 1,1-Diphenyl-3-Methyl-6,7-Dimethoxy-1,3-Dihydroisobenzofuran [J] . Grashchenko YA, Malleev AV, Potekhin KA Crystallography reports . 2008,第6期

机译：1,1-二苯基-3-甲基-6,7-二甲氧基-1,3-二氢异苯并呋喃的晶体结构建模和X射线衍射研究
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机译：通过单晶，多温度，中子衍射，常规X射线衍射和共振同步加速器X射线衍射研究了n型和p型Ba8Ga16Ge30热电晶体的结构
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机译：X射线显微镜衍射分析细晶粒和合金的子结构特征及衍射分析描述X射线双晶衍射仪结合X射线显微镜和衍射的描述和应用

Modeling and X-ray Diffraction Investigation of the Crystal Structure of 1,1-Diphenyl-3-Methyl-6,7-Dimethoxy-1,3-Dihydroisobenzofuran

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