Preparation and crystal structure of spiro(5,7-dimethoxy-1(1H)oxo-2-benzopyran-3(4H),1 '-cyclohexane)

Gupta VK; Brahmbhatt DI; Pandya UR; Goswami S

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Preparation and crystal structure of spiro(5,7-dimethoxy-1(1H)oxo-2-benzopyran-3(4H),1 '-cyclohexane)

机译：螺（5,7-二甲氧基-1（1H）氧代-2-苯并吡喃-3（4H），1'-环己烷）的制备及晶体结构

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Spiro(5,7-dimethoxy- 1( 1H) oxo-2-benzopyran-3(4H), 1'-cyclohexane) (C16H20O4) was prepared by alkylation of o-lithio 3,5-dimethoxy-N-methyl benzamide with methylene cyclohexane oxide followed by alkaline hydrolysis and its crystal structure was determined by X-ray crystallographic techniques. The compound crystallizes into monoclinic space group P2(1)/c with unit cell parameters: a = 11.914( 3) &ANGS;, b = 9.861( 3) &ANGS;, c = 12.508( 7) &ANGS;, = 91.34(3)&DEG;, Z = 4. The structure has been solved by direct methods and refined to R = 0.039 for 1870 observed reflections. The heterocyclic ring adopts distorted sofa conformation while cyclohexane ring assumes a highly symmetric chair conformation. The dihedral angle between the mean planes of isocoumarin nucleus and cyclohexane ring is 105.51(5)&DEG;. Molecules are held together in the crystal by C H &BULL;&BULL;&BULL; O hydrogen bonds.

机译：螺（5,7-二甲氧基-1（1H）氧代-2-苯并吡喃-3（4H），1'-环己烷）（C16H20O4）是通过邻-硫代3,5-二甲氧基-N-甲基苯甲酰胺烷基化制备的亚甲基环己烷氧化物，然后进行碱水解，并通过X射线晶体学技术确定其晶体结构。该化合物结晶成单斜晶空间群P2（1）/ c，其晶胞参数为：a = 11.914（3）＆ANGS ;, b = 9.861（3）＆ANGS ;, c = 12.508（7）＆ANGS ;, = 91.34（3）＆DEG;，Z =4。已通过直接方法解决了该结构，并针对1870个观察到的反射将其精炼为R = 0.039。杂环采用扭曲的沙发构型，而环己烷环则采用高度对称的椅子构型。异香豆素核平均平面与环己烷环之间的二面角为105.51（5）＆DEG;。 C H＆BULL;＆BULL;＆BULL;将分子固定在晶体中。 O氢键。

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来源
《Journal of chemical crystallography》 |2005年第4期|共5页
作者
Gupta VK; Brahmbhatt DI; Pandya UR; Goswami S;
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正文语种 eng
中图分类晶体学;
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crystal structure; ring conformation; sofa; chair; dihedral angle; hydrogen bond; X-RAY; FURANOCOUMARIN;

机译：晶体结构;环构型;沙发;椅子;二面角;氢键;X射线;呋喃古马林;

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Preparation and crystal structure of spiro(5,7-dimethoxy-1(1H)oxo-2-benzopyran-3(4H),1 '-cyclohexane)

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