Deracemization of a Racemic Allylic Sulfoxide Using Viedma Ripening [0.03%]
利用Viedma成熟法拆分对映体过氧化物副产物中的消旋烯丙基硫醚杂质
Anthonius H J Engwerda,Niels Koning,Paul Tinnemans et al.
Anthonius H J Engwerda et al.
Despite the importance of enantiopure chiral sulfoxides, few methods exist that allow for their deracemization. Here, we show that an enantiopure sulfoxide can be produced from the corresponding racemate using Viedma ripening involving rear...
Novel Design Integrating a Microwave Applicator into a Crystallizer for Rapid Temperature Cycling. A Direct Nucleation Control Study [0.03%]
新型微波反应器的设计——应用于快速温度扫描结晶中的定向成核控制研究
Rohit Kacker,Marilena Radoiu,Herman J M Kramer
Rohit Kacker
The control of nucleation in crystallization processes is a challenging task due to the often lacking knowledge on the process kinetics. Inflexible (predetermined) control strategies fail to grow the nucleated crystals to the desired qualit...
Why do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine [0.03%]
碱性生物碱brucline和strychnine hydrate（溶剂合物）形成的晶体形式景观探索
Doris E Braun,Ulrich J Griesser
Doris E Braun
Computational methods were used to generate and explore the crystal structure landscapes of the two alkaloids strychnine and brucine. The computed structures were analyzed and rationalized by correlating the modelling results to a rich pool...
Stoichiometric and Non-Stoichiometric Hydrates of Brucine [0.03%]
小檗碱的 stoichiometric 和非 stoichiometric 水合物
Doris E Braun,Ulrich J Griesser
Doris E Braun
The complex interplay of temperature and water activity (aw) / relative humidity (RH) on the solid form stability and transformation pathways of three hydrates (HyA, HyB and HyC), an isostructural dehydrate (HyAdehy ), an anhydrate (AH) and...
Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder and Stoichiometric 0.8-Hydrate [0.03%]
胸腺嘧啶五种晶型的计算与实验表征：包合异构、多型和 stoichiometric 0.8-水化物
Doris E Braun,Thomas Gelbrich,Klaus Wurst et al.
Doris E Braun et al.
New polymorphs of thymine emerged in an experimental search for solid forms, which was guided by the computationally generated crystal energy landscape. Three of the four anhydrates (AH) are homeoenergetic (A° - C) and their packing modes ...
Eleanor R Townsend,Willem J P van Enckevort,Jan A M Meijer et al.
Eleanor R Townsend et al.
This article investigates the mechanism behind the creeping of sodium chloride induced by additives. Here, an experimental approach is complemented with theoretical considerations to describe how creeping patterns of brine evolve and how th...
Laura Y Pfund,Brianna L Chamberlin,Adam J Matzger
Laura Y Pfund
Polymer-induced heteronucleation (PIHn), a powerful crystalline polymorph discovery method, has revealed two novel polymorphs of the low solubility bioenhancer piperine. Both of these forms exhibit enhanced solubility when compared to the c...
A Versatile System for High-Throughput In Situ X-ray Screening and Data Collection of Soluble and Membrane-Protein Crystals [0.03%]
一种用于原位X射线高通量筛选和获取可溶及膜蛋白晶体数据的系统
Jana Broecker,Viviane Klingel,Wei-Lin Ou et al.
Jana Broecker et al.
In recent years, in situ data collection has been a major focus of progress in protein crystallography. Here, we introduce the Mylar in situ method using Mylar-based sandwich plates that are inexpensive, easy to make and handle, and show si...
In Situ Evaluation of Calcium Phosphate Nucleation Kinetics and Pathways during Intra- and Extrafibrillar Mineralization of Collagen Matrices [0.03%]
胶原基质内在和外在纤维矿化过程中原位评价磷酸钙成核动力学及途径
Doyoon Kim,Byeongdu Lee,Stavros Thomopoulos et al.
Doyoon Kim et al.
We revealed that nucleation sites within collagen fibrils determined pathways for calcium phosphate (CaP) nucleation and its transformation, from amorphous species to crystalline plates, during the biomineralization process. Using in situ s...
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions [0.03%]
基于片段的从头算化学位移预测在药物分子晶体形式核磁分辨中的应用增强
Joshua D Hartman,Graeme M Day,Gregory J O Beran
Joshua D Hartman
Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating ...