A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera-zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction

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A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera-zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction

机译：2-（4-（4-（4-（2-（2-（4-（4-（4-（4-（4-（4-（4-）（2-（4-（4-（4-（4-）乙基）乙基）苄基）异吲哚-1,3-二酮的比较研究通过同步辐射X射线粉末衍射和单次晶体X射线衍射

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The crystal structures of the title compound,C_(27)H_(26)ClN3O2,were established by single-crystal X-ray diffraction and synchrotron radiation X-ray powder diffraction.The simulated annealing approach and rigid-body Rietveld refinement were applied to the structure solution from powder data.Direct methods and full-matrix least-squares techniques were used to solve and refine the crystal structure from single-crystal data.The title compound crystallized in space group P1 with lattice parameters a=17.396(7) A,b= 10.010(4) A,c=6.833(3) A,α=77.345(12) °,β= 93.534(6) °,γ=97.210(9) °,unit-cell volume V= 1151.0(2) A~3,Z=2 from powder data,and in space group P1 with lattice parameters α=82.485(2) °,β= 86.5110(10) °,γ=77.518(2) °,a=6.8159(6) A,b= 10.0003(9) A,c=17.4140(15) A,unit-cell volume V =1148.3(2) A~3,Z=2 from single-crystal data.No detectable impurities were observed.

机译：通过单晶X射线衍射和同步辐射X射线粉末衍射建立标题化合物，C_（27）H_（26）ClN3O2的晶体结构。模拟退火方法和刚体RIETVELD改进来自粉末数据的结构溶液。使用方法和全矩阵最小二乘技术来解决和优化来自单晶数据的晶体结构。标题化合物在空间组P1中结晶，晶格参数A = 17.396（7）a ，B = 10.010（4）A，C = 6.833（3）A，α= 77.345（12）°，β= 93.534（6）°，γ= 97.210（9）°，单位细胞体积V = 1151.0（2 ）来自粉末数据的〜3，Z = 2，并且在空间组P1中，具有晶格参数α= 82.485（2）°，β= 86.5110（10）°，γ= 77.518（2）°，a = 6.8159（6） A，B = 10.0003（9）A，C = 17.4140（15）A，单细胞体积V = 1148.3（2）A〜3，Z = 2来自单晶数据。观察到可检测的杂质。

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《Open Chemistry》 |2019年第1a下a期|共8页
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正文语种 eng
中图分类化学;
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Crystal structure; Synchrotron radiation X-ray powder diffraction; Rietveld refinement; Single-crystal X-ray diffraction;

机译：晶体结构;同步辐射X射线粉末衍射;RIETVELD改进;单晶X射线衍射;

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1. A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera-zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction [J] . Open Chemistry . 2019,第1a下a期

机译：2-（4-（4-（4-（2-（2-（4-（4-（4-（4-（4-（4-（4-）（2-（4-（4-（4-（4-）乙基）乙基）苄基）异吲哚-1,3-二酮的比较研究通过同步辐射X射线粉末衍射和单次晶体X射线衍射
2. A synchrotron X-ray powder diffraction study of 4-(2,3,4-trifluorophenyl)-1,2,3,5-dithiadiazolyl.Crystal structure determination using a global optimisation method [J] . Bell Anthony M.T., Smith J.Nicholas B. New Journal of Chemistry . 1999,第1期

机译：4-（2,3,4-三氟苯基）-1,2,3,5-二噻二唑基的X射线同步粉末衍射研究。使用全局优化方法确定晶体结构
3. A synchrotron X-ray powder diffraction study of 4-(2,3,4-trifluorophenyl)-1,2,3,5-dithiadiazolyl. Crystal structure determination using a global optimisation method [J] . Bell AMT., Attfield JP., Rawson JM., New Journal of Chemistry . 1999,第6期

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4. A New Furnace For High-Temperature Synchrotron X-ray Powder Diffraction Experiments — Electron Density Analysis By Powder X-ray Diffraction At 1300°C [C] . Masahiko Tanaka, Masatomo Yashima, Takeharu Mori International Conference on Synchrotron Radiation Instrumentation . 2004

机译：一种新的高温同步X射线粉末衍射实验 - 通过粉末X射线衍射在1300℃下进行电子密度分析
5. Crystal chemistry of open framework sulfides and x-ray diffraction study with synchrotron radiation/imaging plate system. [D] . Tan, Kemin. 1996

机译：开放式框架硫化物的晶体化学和同步辐射/成像板系统的X射线衍射研究。
6. Crystal structure of 3-benzyl-2-(E)-2-(furan-2-yl)ethenyl-23-dihydroquinazolin-4(1H)-one and 3-benzyl-2-(E)-2-(thiophen-2-yl)ethenyl-23-dihydroquinazolin-4(1H)-one from synchrotron X-ray diffraction [O] . Flavien A. A. Toze, Vladimir P. Zaytsev, Lala V. Chervyakova, 2018

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机译：小角X射线散射（萨克斯），超小角X射线散射（USAX），波动X射线散射（FXS），广角X射线散射（蜡），放牧发生小角度x - 射线散射（吉即），放牧入射广角X射线散射（Giwaxs），小角度中子散射（SAN），放牧发生小角度中子散射（Gisans），X射线衍射（XRD），粉末X射线衍射（PXRD），广角X射线衍射（WAXD），放牧发病X射线衍射（GIXD）和能量分散X射线衍射（EDXRD）对恶性和良性人体癌细胞的比较研究和同步辐射下的组织

A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera-zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction

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