3-[4-Bromo-alpha(R*)-methoxybenzyl]-6-chloro-3(S*),4(S*)-dihydroxychroman: X-ray and DFT Studies

Sepay Nayim; Mondal Rina; Guha Chayan; Mallik Asok K.

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3-[4-Bromo-alpha(R)-methoxybenzyl]-6-chloro-3(S),4(S*)-dihydroxychroman: X-ray and DFT Studies

机译：3- [4- Bromo-α（R *） - 甲氧基苄基] -6-氯-3（S *），4（S *） - 二羟基ychroman：X射线和DFT研究

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Sodium borohydride reduction of E-3-benzylidenechromanone epoxides in dry methanol has afforded 3(S*), 4(S*)-dihydroxy-3-[alpha(R*)-methoxybenzyl]chromans as an interesting class of products, the structures of which have been assigned mainly from spectral data and consideration of the mechanistic aspects. X-ray diffraction study of one of them, 3-[4-bromo-alpha(R*)-methoxybenzyl]-6-chloro-3(S*),4(S*)-dihydroxychroman, is performed. The title compound crystallizes in the monoclinic sp. gr. P2(1)/n, with a = 13.336(6) A,b = 10.866(5) A, c = 27.166(11) A, beta = 95.193(6)degrees, V = 3920(3) A(3), and Z = 8. Supramolecular construction of the compound involves OHO intermolecular hydrogen bonds as well as three other types of non-covalent interactions which are responsible for crystal packing. Density functional theory was applied for geometry optimization, molecular orbital calculations, and prediction of UV spectral features. The geometric parameters (bond lengths, bond angles, and dihedral angles) for the representative compound obtained from density functional theory with B3LY6-31G basis set were in good agreement with experimental values.

机译：干燥甲醇中E-3-苄基金属环氧丙烷酮环氧化的硼氢化钠还原为3（S *），4（S *） - 二羟基-3-α染色体作为一种有趣的产品，结构其中主要来自光谱数据和考虑机械方面。进行其中一种X射线衍射研究，进行3- [4-溴-α（R *） - 甲氧基苄基] -6-氯-3（S *），4（S *） - 二羟基苯甲簇。标题化合物在单斜晶型中结晶。 GR。 P2（1）/ n，具有A = 13.336（6）A，B = 10.866（5）A，C = 27.166（11）A，β= 95.193（6）度，V = 3920（3）A（3）和Z = 8.化合物的超分子结构涉及OHO分子间氢键以及三种其他类型的非共价相互作用，其负责晶体包装。密度泛函理论用于几何优化，分子轨道计算和UV光谱特征的预测。用B3Ly6-31G基础设施获得的代表性化合物的几何参数（键合长度，键角和二面角）与实验值良好。

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《Crystallography reports》 |2018年第3期|共7页
作者
Sepay Nayim; Mondal Rina; Guha Chayan; Mallik Asok K.;
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Jadavpur Univ Dept Chem Kolkata 700032 India;

Jadavpur Univ Dept Chem Kolkata 700032 India;

Jadavpur Univ Dept Chem Kolkata 700032 India;

Jadavpur Univ Dept Chem Kolkata 700032 India;

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3-[4-Bromo-alpha(R*)-methoxybenzyl]-6-chloro-3(S*),4(S*)-dihydroxychroman: X-ray and DFT Studies

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3-[4-Bromo-alpha(R)-methoxybenzyl]-6-chloro-3(S),4(S*)-dihydroxychroman: X-ray and DFT Studies