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首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >The Crystal Structure of N, N'-Bis-(1, 3-dihydroxy-2-methylprop-2-yl)-pyrazine-2, 3-dicarboxamide Semihydrate
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The Crystal Structure of N, N'-Bis-(1, 3-dihydroxy-2-methylprop-2-yl)-pyrazine-2, 3-dicarboxamide Semihydrate

机译:N,N'-双-(1,3-二羟基-2-甲基丙-2-基)-吡嗪-2,3-二甲酰胺半水合物的晶体结构

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摘要

Crystals of the title compound were obtained by recrystallization of N, N'-bis-(1, 3-dihydroxy-2-methylprop-2-yl)-pyrazine-2, 3-dicarboxamide in aqueous methanol. C_(14)H_(22)N_4O_6 centre dot 1/2H_2O crystallizes in the triclinic system, s. g. P1 (No. 2) with a = 9.339 (4) A, b = 13.218 (9), A, c = 14.5137 (9) A, #alpha# = 70.95 (4) deg, #beta# = 87.66 (4) deg, #gamma# = 87.13 (4) deg, Z = 4, Its crystal structure has been determined from diffractometer data and refined to a conventional R of 0.050 (4008 observations, 464 variable parameters). The structure contains two crystallographically independent molecules which are alternatingly stacked above each other along the [001]-direction. Extensive intermolecular hydrogen bonding between these stacks leads to the formation of slabs parallel to (010). The hydrate water is only loosely attached to one of the molecules and has no apparent influence on the stacking.
机译:通过在甲醇水溶液中重结晶N,N′-双-(1,3-二羟基-2-甲基丙-2-基)-吡嗪-2,3-二甲酰胺得到标题化合物的晶体。 C_(14)H_(22)N_4O_6中心点1 / 2H_2O在三斜晶系s中结晶。 G。 P1(第2个),a = 9.339(4)A,b = 13.218(9),A,c = 14.5137(9)A,#alpha#= 70.95(4)度,#beta#= 87.66(4) deg,#gamma#= 87.13(4)deg,Z = 4,其晶体结构已由衍射仪数据确定,并细化为0.050的常规​​R(4008个观察值,464个可变参数)。该结构包含两个晶体学独立的分子,它们沿[001]方向彼此交替堆叠。这些叠层之间广泛的分子间氢键导致形成平行于(010)的平板。水合物水仅松散地附着在一个分子上,对堆积没有明显影响。

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