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Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br 氢溴化卤素酮C16H18BrClN3O3Br的晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-11-04 DOI: 10.1017/S088571562200046X
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P21 (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å3, and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N–H⋯Br and O–H⋯Br hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器X射线粉末衍射数据求解和细化了一种形式的氢溴酸卤代富吉酮的晶体结构,并利用密度泛函理论技术对其进行了优化。氢溴化卤富吉酮在空间群P21(#4)中结晶,a=8.87398(13),b=14.25711(20),c=15.0153(3)Å,β=91.6867(15)°,V=1898.87(4)Å3,Z=4。晶体结构由阳离子的平面和非平面部分的交替层(平行于ab平面)组成。N–H…-Br和O–H….Br氢键将质子化的哌啶环和溴化物阴离子连接成平行于ab平面的二维网络。粉末图案已提交给ICDD,以纳入粉末衍射文件™ (PDF®)。
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引用次数: 0
Comparative study of the isothermal solid-state reaction systems of kaolinite–Na2CO3 and kaolinite–quartz–Na2CO3 for coal gangue activation 高岭石- na2co3和高岭石-石英- na2co3等温固相反应体系对煤矸石活化作用的比较研究
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-10-26 DOI: 10.1017/S0885715622000434
Kezhou Yan, Yaru Guo, Yuanyuan Zhang, Yanxia Guo, F. Cheng
A clear understanding of the solid-state reaction of kaolinite (Kln), quartz (Qtz), and sodium carbonate (Na2CO3) is of great significance for the process optimization of coal gangue calcined with Na2CO3. In this work, a comparative study of the isothermal solid-state reaction systems of Kln–Na2CO3 and Kln–Qtz–Na2CO3 was performed by means of X-ray diffraction (XRD), scanning electron microscope, and energy dispersion spectroscopy (SEM-EDS). The results showed that the calcined products both for these reaction systems mainly contain different kinds of sodium aluminum silicates (e.g., NaAlSiO4, Na1.55Al1.55Si0.45O4, and Na1.95Al1.95Si0.05O4) and various kinds of sodium silicates (e.g., Na2Si3O7, Na2SiO3, and Na6Si2O7). The mass percentage of Na2CO3 played a key role in the phase transformation, determining the Na/Al/Si molar ratio of the formed sodium aluminum silicates. Compared with the reaction system of Kln–Na2CO3, the existence of Qtz inhibited the formation of sodium aluminum silicates in the reaction system of Kln–Qtz–Na2CO3. It should be noted that the formed phases both for these reaction systems were slightly different from that of the thermodynamical calculated results of Na2O–SiO2–Al2O3 using FactSage™ software. According to both the experimental and calculated results, a reasonable batching area for coal gangue activation was proposed that the addition of Na2CO3 should be in the range of 20–50% of the total mass of Kln, Qtz, and Na2CO3.
了解高岭石(Kln)、石英(Qtz)和碳酸钠(Na2CO3)的固相反应,对Na2CO3煅烧煤矸石的工艺优化具有重要意义。本文采用x射线衍射(XRD)、扫描电子显微镜(SEM-EDS)和能谱仪(SEM-EDS)对Kln-Na2CO3和Kln-Qtz-Na2CO3等温固相反应体系进行了对比研究。结果表明,这两种反应体系的煅烧产物主要含有不同种类的硅酸铝钠(NaAlSiO4、Na1.55Al1.55Si0.45O4和na1.95 al1.95 si0.050 o4)和不同种类的硅酸钠(Na2Si3O7、Na2SiO3和Na6Si2O7)。Na2CO3的质量百分比在相变过程中起关键作用,决定了形成的硅酸铝钠的Na/Al/Si摩尔比。与Kln-Na2CO3反应体系相比,Qtz的存在抑制了Kln-Qtz-Na2CO3反应体系中硅酸铝钠的生成。值得注意的是,这两种反应体系的形成相与使用FactSage™软件计算的Na2O-SiO2-Al2O3的热力学结果略有不同。根据实验结果和计算结果,提出了煤矸石活化的合理配料面积,即Na2CO3的添加量应在Kln、Qtz和Na2CO3总质量的20-50%范围内。
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引用次数: 0
Crystal structure of ponazuril, C18H14F3N3O6S ponazuril, C18H14F3N3O6S晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000409
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of ponazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ponazuril crystallizes in space group P21/c (#14) with a = 8.49511(6), b = 12.38696(6), c = 18.84239(17) Å, β = 96.7166(4)°, V = 1969.152(12) Å3, and Z = 4. N–H⋯O hydrogen bonds link the molecules into chains along the a-axis, with a graph set C1,1(6). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器x射线粉末衍射数据对ponazuril的晶体结构进行了求解和细化,并利用密度泛函理论技术对其进行了优化。Ponazuril在P21/c(#14)空间群中结晶,a = 8.49511(6), b = 12.38696(6), c = 18.84239(17) Å, β = 96.7166(4)°,V = 1969.152(12) Å3, Z = 4。N-H⋯O氢键沿a轴将分子连接成链,图集C1,1(6)。粉末图案已提交给ICDD,纳入粉末衍射文件™(PDF®)。
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引用次数: 0
Crystal structure of haloxon, C14H14Cl3O6P 卤代芳烃C14H14Cl3O6P的晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000422
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of haloxon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Haloxon crystallizes in space group P21/n (#14) with a = 19.60382(6), b = 10.05473(3), c = 8.73591(2) Å, β = 92.6617(2)°, V = 1720.088(11) Å3, and Z = 4. The structure consists of discrete molecules. The mean planes of the fused ring systems are approximately 0–11 and 011. The rings form staggered stacks perpendicular to these planes. There are no traditional hydrogen bonds in the structure, but several C–H⋯O and C–H⋯Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器X射线粉末衍射数据对卤代芳烃的晶体结构进行了求解和细化,并利用密度泛函理论技术对其进行了优化。Haloxon在空间群P21/n(#14)中结晶,a=19.60382(6),b=10.05473(3),c=8.73591(2)Å,β=92.6617(2)°,V=1720.088(11)Å3,Z=4。该结构由离散的分子组成。稠环系统的平均平面约为0–11和011。这些环形成垂直于这些平面的交错堆叠。结构中没有传统的氢键,但几个C–H…O和C–H·Cl氢键对晶体能量有贡献。粉末图案已提交给ICDD,以纳入粉末衍射文件™ (PDF®)。
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引用次数: 0
Crystal structure of diclazuril, C17H9Cl3N4O2 二氯氰脲C17H9Cl3N4O2的晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000410
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of diclazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diclazuril crystallizes in space group P21/a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) Å, β = 91.7912(7)°, V = 1656.629(15) Å3, and Z = 4. The crystal structure consists of layers of molecules parallel to the ac-plane. A strong N–H⋯O hydrogen bond links the molecules into dimers along the a-axis with a graph set R2,2(8). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器X射线粉末衍射数据求解和细化了双氯脲的晶体结构,并利用密度泛函理论技术对其进行了优化。双唑脲在空间群P21/a(#14)中结晶,a=27.02080(18),b=11.42308(8),c=5.36978(5)Å,β=91.7912(7)°,V=1656.629(15)Å3,Z=4。晶体结构由平行于ac平面的分子层组成。一个强的N–H·O氢键将分子沿着A轴连接成二聚体,图集为R2,2(8)。粉末图案已提交给ICDD,以纳入粉末衍射文件™ (PDF®)。
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引用次数: 0
Crystal structure of imepitoin, C13H14ClN3O2 imepitoin C13H14ClN3O2的晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-10-03 DOI: 10.1017/S0885715622000392
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å3, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H⋯O, C–H⋯N, and C–H⋯Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器x射线粉末衍射数据对伊美美托因的晶体结构进行了解析和细化,并利用密度泛函技术对其进行了优化。Imepitoin在Pbca(#61)空间群中结晶,a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å3, Z = 8。大致平面的分子沿着c轴堆叠。该结构中没有传统的氢键,但分子内和分子间的几个C-H⋯O、C-H⋯N和C-H⋯Cl氢键贡献了晶体能量。粉末图案已提交给ICDD,纳入粉末衍射文件™(PDF®)。
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引用次数: 0
Crystal structure from laboratory X-ray powder diffraction data, DFT-D calculations, and Hirshfeld surface analysis of (S)-dapoxetine hydrochloride 从实验室x射线粉末衍射数据、DFT-D计算和Hirshfeld表面分析得出(S)-盐酸达泊西汀的晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-09-13 DOI: 10.1017/S0885715622000380
Analio Dugarte-Dugarte, R. Toro, J. van de Streek, J. Henao, G. C. Diaz de Delgado, J. M. Delgado
The previously unreported crystal structure of (S)-Dapoxetine hydrochloride (DAPHCl), the only active pharmaceutical ingredient specially developed for the treatment of premature ejaculation in men, has been determined from laboratory X-ray powder diffraction data with DASH and refined by the Rietveld method with TOPAS-Academic. The structure was evaluated and optimized by dispersion-corrected DFT calculations. This compound crystallizes in an orthorhombic cell, space group P212121, with unit-cell parameters a= 6.3208(3) Å, b = 10.6681(5) Å, c = 28.1754(10) Å, V = 1899.89(14) Å3, Z = 4. The refinement converged to Rp = 0.0442, Rwp = 0.0577, and GoF = 2.440. The crystal structure is a complex 3D arrangement of DAPHCl moieties held together by hydrogen bonds, π⋯π, and C–H⋯π interactions. The chloride ions form layers parallel to the ab plane and are connected by dapoxetinium moieties through N–H⋯Cl and C–H⋯Cl hydrogen bonds. These layers stack along the c-axis, which are connected by C–H⋯π interactions. Hirshfeld surface analysis and fingerprint plot calculations have been performed.
(S)-盐酸达泊西汀(DAPHCl)是唯一一种专门用于治疗男性早泄的活性药物成分,其晶体结构已通过DASH从实验室X射线粉末衍射数据中确定,并通过TOPAS Academic的Rietveld方法进行了精制。通过色散校正DFT计算对结构进行了评估和优化。该化合物在正交晶胞中结晶,空间群P212121,晶胞参数a=6.3208(3)Å,b=10.6681(5)Å、c=28.1754(10)Å和V=1899.89(14)Å3,Z=4。细化收敛到Rp=0.0442,Rwp=0.0577和GoF=2.440。晶体结构是由氢键、π…π和C–H…π相互作用结合在一起的DAPCl部分的复杂3D排列。氯离子形成平行于ab平面的层,并通过N–H­Cl和C–H­Cl-氢键由达泊替尼部分连接。这些层沿着c轴堆叠,通过c–H…π相互作用连接。已经进行了赫什菲尔德表面分析和指纹图计算。
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引用次数: 0
Crystal structure of aminopentamide hydrogen sulfate, (C19H25N2O)(HSO4) 氨基戊酰胺硫酸氢盐(C19H25N2O)(HSO4)的晶体结构
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-09-09 DOI: 10.1017/S0885715622000343
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
The crystal structure of aminopentamide hydrogen sulfate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Aminopentamide hydrogen sulfate crystallizes in space group P21/c (#14) with a = 17.62255(14), b = 6.35534(4), c = 17.82499(10) Å, β = 96.4005(6)°, V = 1983.906(14) Å3, and Z = 4. The structure consists of layers parallel to the bc-plane with hydrogen sulfate anions at the core and aminopentamide cations on the outside. There is a strong charge-assisted O49–H53⋯O52 hydrogen bond between the hydrogen sulfate anions. This hydrogen bond links the anions in a chain parallel to the b-axis. The cation forms a discrete N–H⋯O hydrogen bond to the anion. The amide group also forms two weaker discrete hydrogen bonds to the anion. The three N–H⋯O hydrogen bonds link the cations and anions into columns parallel to the b-axis. This commercial material from USP contained an unidentified impurity, the powder pattern of which could be indexed on a monoclinic unit cell. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器X射线粉末衍射数据对氨基戊酰胺硫酸氢的晶体结构进行了求解和细化,并利用密度泛函技术对其进行了优化。氨基五酰胺硫酸氢在空间群P21/c(#14)中结晶,a=17.62255(14),b=6.35534(4),c=17.82499(10)Å,β=96.4005(6)°,V=1983.906(14)Å3和Z=4。该结构由平行于bc平面的层组成,核心是硫酸氢阴离子,外部是氨基戊酰胺阳离子。硫酸氢阴离子之间存在强电荷辅助的O49–H53·O52氢键。这个氢键将阴离子连接在平行于b轴的链中。阳离子与阴离子形成一个离散的N–H·O氢键。酰胺基还与阴离子形成两个较弱的离散氢键。三个N–H·O氢键将阳离子和阴离子连接成平行于b轴的柱。USP的这种商业材料含有一种未鉴定的杂质,其粉末图案可以在单斜晶胞上进行索引。粉末图案已提交给ICDD,以纳入粉末衍射文件™ (PDF®)。
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引用次数: 0
PDJ volume 37 issue 3 Cover and Back matter PDJ第37卷第3期封面和封底
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-09-01 DOI: 10.1017/s0885715622000367
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引用次数: 0
ePCCr: an online conference organized jointly with the African Light Source and the African Physical Society ePCCr:与非洲光源和非洲物理学会联合组织的在线会议
IF 0.5 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2022-09-01 DOI: 10.1017/S0885715622000276
S. Bourne
The first Pan-African Conference on Crystallography, PCCr1, was held in Dschang, Cameroon in 2016. This highly successful meeting attracted 192 participants from 32 countries, including 20 African countries. PCCr2 followed in 2019, with over 200 participants from 35 countries. This was a joint meeting with AfLS and was hosted in Accra, Ghana. PPCCr3 was scheduled to take place in Nairobi, Kenya in 2021. Unfortunately, due to the pandemic, this meeting had to be postponed. The Steering Committee of the African Crystallographic Association, along with the Local Organizing Committee of PCCr3, decided to hold an online meeting in order to continue the momentum and sense of community generated during the first two PCCr meetings. ePCCr was, therefore, organized.
第一届泛非晶体学会议PCCr1于2016年在喀麦隆Dschang举行。这次非常成功的会议吸引了来自32个国家的192名与会者,其中包括20个非洲国家。PCCr2在2019年紧随其后,有来自35个国家的200多名参与者。这是在加纳阿克拉举行的一次与AfLS的联席会议。PPCCr3计划于2021年在肯尼亚内罗毕举行。不幸的是,由于疫情,这次会议不得不推迟。非洲晶体学协会指导委员会和PCCr3当地组织委员会决定举行一次在线会议,以继续保持前两次PCCr会议期间产生的势头和社区感。因此,ePCCr是有组织的。
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引用次数: 0
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Powder Diffraction
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