Co-crystals of caffeine with substituted nitroanilines and nitrobenzoic acids: Structure–mechanical property and thermal studies
文献信息
Soumyajit Ghosh, C. Malla Reddy
Nine new 1 : 1 co-crystals of caffeine with some halogenated nitroanilines and two nitrobenzoic acids have been synthesized. These new caffeine (CAF) co-crystals, with 4-nitroaniline (4NA), 4-fluoro-3-nitroaniline (4F3NA), 4-chloro-3-nitroaniline (4Cl3NA), 4-iodo-3-nitroaniline (4I3NA), 2-fluro-5-nitroaniline (2F5NA), 2-chloro-5-nitroaniline (2Cl5NA), 2-iodo-4-nitroaniline (2I4NA), 2,4-dinitrobenzoic acid (24DNB), 2-fluoro-5-nitrobenzoic acid (2F5NB), are characterized by single crystal X-ray diffraction, differential scanning calorimetry, thermogravimetric analysis and infrared spectroscopy. The co-crystals adopt a range of structures, namely two-dimensional (2D) flat layer, corrugated layer and 3D interlocked structures. The series of crystals allowed us to establish a structure–mechanical property relationship by using a simple mechanical deformation (qualitative) method. The 2D flat layer crystals (CAF/24DNB, CAF/2Cl5NA and CAF/2I4NA), which have strong intralayer and weak interlayer interactions show shear deformation behaviour, while those with weak intralayer interactions (CAF/4Cl3NA and CAF/4I3NA) show brittle fracture on application of a mechanical stress. The structures with corrugated layers (CAF/2F5NA) or 3D interlocked packing (CAF/NA, CAF/2F5NB and CAF/4F3NA) also show brittle behaviour. We also show the need for a wide initial search, targeting even the least expected synthons, to improve the efficiency of co-crystal screening.
相关文献
A novel chlorine-containing borophosphate based on (4,3)-connected 3-D borophosphate anion [B6P11O42(OH)2]13− with unique B : P ratio and 22-tetrahedral cages
Yuquan Feng, Min Li, Hengzhen Shi, Qunzeng Huang, Dongfang Qiu
DOI: 10.1039/C3CE26918C
Carbon-based hydrogels: synthesis and their recent energy applications
Jayakumar Anjali, Vishal K. Jose, Jong-Min Lee
DOI: 10.1039/C9TA02525A
Carbon capture with polyethylenimine hydrogel beads (PEI HBs)
Xingguang Xu, Bobby Pejcic, Charles Heath, Colin D. Wood
DOI: 10.1039/C8TA07760F
Antioxidant-substituted tetrapyrazinoporphyrazine as a fluorescent sensor for basic anions‡§
Navaneetha K. Subbaiyan, Francis D’Souza, Yongshu Xie, Satyajit Sahu, Noelia M. Sanchez-Ballester, Toshiyuki Mori
DOI: 10.1039/C2CC30712J
Correction: Graphene materials as a superior platform for advanced sensing strategies against gaseous ammonia
Kumar Vikrant, Vanish Kumar, Ki-Hyun Kim
DOI: 10.1039/C8TA90287A
Microwave-assisted ionic liquid solvothermal rapid synthesis of hollow microspheres of alkaline earth metal fluorides (MF2, M = Mg, Ca, Sr)
Jing-San Xu, Ying-Jie Zhu
DOI: 10.1039/C2CE06619J
An antibody-based amperometric biosensor for 20S proteasome activity and inhibitor screening
Madalina M. Barsan, Victor C. Diculescu
DOI: 10.1039/D0AN02426K
A polyoxometalate-based polymer electrolyte with an improved electrode interface and ion conductivity for high-safety all-solid-state batteries
Xiangfei Yuan, Cui Sun, Jia-Ning Duan, Jingmin Fan, Ruming Yuan, Jiajia Chen, Jeng-Kuei Chang, Mingsen Zheng, Quanfeng Dong
DOI: 10.1039/C9TA04714J
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
CrystEngComm

CrystEngComm is the forum for the design and understanding of crystalline materials. We welcome studies on the investigation of molecular behaviour within crystals, control of nucleation and crystal growth, engineering of crystal structures, and construction of crystalline materials with tuneable properties and functions. We publish hypothesis-driven research into… how crystal design affects thermodynamics, phase transitional behaviours, polymorphism, morphology control, solid state reactivity (crystal-crystal solution-crystal, and gas-crystal reactions), optoelectronics, ferroelectric materials, non-linear optics, molecular and bulk magnetism, conductivity and quantum computing, catalysis, absorption and desorption, and mechanical properties. Using Techniques and methods including… Single crystal and powder X-ray, electron, and neutron diffraction, solid-state spectroscopy, spectrometry, and microscopy, modelling and data mining, and empirical, semi-empirical and ab-initio theoretical evaluations. On crystalline and solid-state materials. We particularly welcome work on MOFs, coordination polymers, nanocrystals, host-guest and multi-component molecular materials. We also accept work on peptides and liquid crystals. All papers should involve the use or development of a design or optimisation strategy. Routine structural reports or crystal morphology descriptions, even when combined with an analysis of properties or potential applications, are generally considered to be outside the scope of the journal and are unlikely to be accepted.













![2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure](https://cnstatic.chemtradehub.com/structs/122/1226781-80-1-09d5.webp)
