吡啶-4-基甲基-4-硝基苯甲酸酯C13H10N2O4的晶体结构

IF 0.1 Q4 CRYSTALLOGRAPHY X-ray Structure Analysis Online Pub Date : 2022-01-10 DOI:10.2116/xraystruct.38.7

James T. P. Matshwele, Sebusi Odisitse, Ofentse Mazimba, F. Nareetsile, Lebogang G Julius, Dalitso Keitumetse

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引用次数: 3

摘要

放置在几何计算的位置，并包括在使用骑行原子模型的最小二乘计算中。用单晶X射线衍射法测定了吡啶-4-基甲基-4-硝基苯甲酸酯的结构。该化合物在单斜晶系中结晶，P 2 1/n，晶胞参数为：a=9.981（2），b=12.347（3），c=10.161（3）Å，β=101.450（9），Z=4，V=1227.3（5）Å3。晶体结构通过本征定相求解，并精确到R1＝0.0451和wR2＝0.1393的最终值。

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Crystal Structure of Pyridin-4-ylmethyl 4-Nitrobenzoate, C13H10N2O4

placed at geometrically calculated positions and included in the least-squares calculations using the riding-atom model. Their U iso values were fixed at 1.2 U eq of The structure of pyridin-4-ylmethyl 4-nitrobenzoate was determined by the single-crystal X-ray diffraction method. The compound crystallized in a monoclinic system, P 2 1 / n , and the unit cell parameters are, a = 9.981(2), b = 12.347(3), c = 10.161(3)Å, β = 101.450(9), Z = 4, V = 1227.3(5)Å 3 . The crystal structure was solved by intrinsic phasing and refined to final values of R 1 = 0.0451 and wR 2 = 0.1393.

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来源期刊

X-ray Structure Analysis Online CRYSTALLOGRAPHY-

CiteScore

0.60

自引率

50.00%

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