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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of di-bromo-meth-oxy-seselin (DBMS), a photobiologically active pyran-ocoumarin
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Crystal structure of di-bromo-meth-oxy-seselin (DBMS), a photobiologically active pyran-ocoumarin

机译：具有光生物活性的吡喃-香豆素二溴-甲基-氧-塞塞林（DBMS）的晶体结构

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The title compound, C15H14Br2O4 [systematic name: rac-(9S,10R)-3,9-dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2(8H)-one], is a pyran-ocoumarin derivative formed by the bromination of seselin, which is a naturally occurring angular pyran-ocoumarin isolated from the Indian herb Trachyspermum stictocarpum. In the mol-ecule, the benzo-pyran ring system is essentially planar, with a maximum deviation of 0.044?(2)?? for the O atom. The di-hydro-pyran ring is in a half-chair conformation and the four essentially planar atoms of this ring form a dihedral angle of 4.6?(2)° with the benzo-pyran ring system. In the crystal, mol-ecules are linked by weak C—H?O hydrogen bonds, forming chains propagating along [010]. In addition, π–π stacking inter-actions, with centroid–centroid distances of 3.902?(2) and 3.908?(2)??, link the hydrogen-bonded chains into layers parallel to (001).
机译：标题化合物C15H14Br2O4 [系统名称：rac-（9S，10R）-3,9-dibromo-10-methoxymethoxy，8-dimethyl-9,10-dihydropyrano [2,3-h] chromen-2（8H ）-一]是通过塞塞林溴化形成的吡喃-香豆素衍生物，其是从印度草药Trachyspermum stictocarpum中分离出来的天然角吡喃-香豆素。在分子中，苯并吡喃环系统基本上是平面的，最大偏差为0.044？（2）?。对于O原子。二氢吡喃环为半椅构型，该环的四个基本为平面的原子与苯并吡喃环系统形成4.6？（2）°的二面角。在晶体中，mol-ecule通过弱的CHHO氢键连接，形成沿[010]传播的链。此外，π-π堆积相互作用，质心-质心距离为3.902？（2）和3.908？（2）??，将氢键链连接成平行于（001）的层。

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