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9-Ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile Hydrochloride
MolBank. 2024. Vol. 2024. No. 1. Article M1759.
Alectinib hydrochloride is an anticancer medication used for the first-line treatment of non-small cell lung cancer. Although it was approved for medical use ten years ago, and three polymorphs of this substance were proposed based on X-ray diffraction patterns, their crystal structures remained unknown to date. The main problem was the preparation of high quality single crystals due to the very low solubility of the salt. Herein, we report on the molecular and crystal structure of form I of alectinib hydrochloride as obtained using powder X-ray diffraction data from a laboratory source. Short Cl…N distances between the anion and the nitrogen atoms of the morpholine and benzo[b]carbazole rings indicate the positions of the H(N) atoms. As a result, the cation and anion form infinite Cl…H(N)-bonded chains.
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Golubev A. V. et al., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736
Two voluminous polymer silver(I) salts of perchlorinated dodecoborate clusters, {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n (1) and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n (2) were synthesized. The 35Cl nuclear quadrupole resonance (NQR) spectroscopy supplemented with the X-ray diffraction data was applied for identifying and analyzing noncovalent interactions Cl···X in these salts. Whereas in X-ray diffraction, noncovalent interactions are associated with the presence of the shortened ...
Added: October 2, 2026
Мальцева В. Е., Rozhkov A., Ananyev I. et al., Inorganic Chemistry 2026 Vol. 65 No. 22 P. 12484–12496
Despite the well-established importance of chalcogen bonding in crystal engineering and supramolecular chemistry, experimental charge density data for TeII-centered chalcogen bonds have remained entirely absent, leaving the electronic nature of these interactions uncharacterized at the level of directly measured electron density. Here, we report the first high-resolution X-ray diffraction (HRXRD) study of TeII-centered chalcogen bonds, ...
Added: October 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Solizoda I. A. et al., Metals and Materials International 2026 P. 1–9
Off-stoichiometric boron-doped chemically complex intermetallic alloys (CCIMAs) have recently emerged as a new avenue for overcoming the low temperature brittleness of ordered superlattices. However, their behavior at high temperatures remains unexplored. In this study, a novel (Ni39.6Co29.3Cr10Al15.8Ta3.3Nb2)98.5B1.5 CCIMA was prepared and its oxidation resistance over a wide temperature range (500 °C–950 °C) was studied. The ...
Added: October 1, 2026
Kashpurovich I., Oleynichenko A., Stegailov V., Supercomputing Frontiers and Innovations 2026 Vol. 13 No. 1 P. 52–73
We report a high-performance implementation of the resolution-of-the-identity Hartree–Fock method that fully exploits the permutational symmetry of three-center electron repulsion integrals (ERI). The present implementation adopts a hybrid MPI+OpenMP parallelization strategy. Two different algorithmic approaches (with and without the pre-transformation of ERIs) are compared. A custom data layout introduced previously is employed. Designed to efficiently ...
Added: September 28, 2026
Li Y., Han J., Zaman N. et al., ACS Applied Materials & Interfaces 2026 Vol. 18 No. 39 P. 54241–54251
The development of lead sulfide (PbS) quantum dot (QD) photodetectors for short-wave infrared (SWIR) applications has been fundamentally limited by the thermodynamic instability of large PbS QD facets, which leads to aggregation and epitaxial fusion. In this work, robust thermodynamic stabilization was achieved by introducing methylammonium chloride (MACl) in PbS QD surface passivation, as validated ...
Added: September 26, 2026
Косов П. В., Легалов А. И., Труды Института системного программирования РАН 2025 Т. 37 № 6 С. 43–58
Dynamic polymorphism is widely used in situations involving the identification and processing of alternatives during program execution. Dynamic polymorphism allows to flexibly expand programs without changing previously written code. It is widely used in statically typed object-oriented programming languages by combining inheritance and virtualization. The programming languages Go and Rust also provide support for dynamic ...
Added: November 21, 2025
A. I. Legalov, P. V. Kosov, Automatic Control and Computer Sciences 2024 Vol. 58 No. 7 P. 762–778
Software development is often related to expanding functionality. To improve reliability in this case, it is necessary to minimize the change in the previously written code. For instrumental support of the evolutionary development of programs, a procedural-parametric programming paradigm is proposed, which makes it possible to increase the capabilities of the procedural approach. This allows ...
Added: February 13, 2025
Orlova E., Kostanyan L., Trukhacheva M. et al., CrystEngComm 2024 Vol. 26 No. 25 P. 3424–3430
The Sm2MoO6 compounds, also known as oxymolybdates, were synthesized in air using a solid-phase method. A series of techniques were employed to characterize the undoped and, for the first time, lead-doped samples. It has been demonstrated that lead-containing samples form a wide range of solid solutions, which are isostructural (sp. gr. C2/c) to the pure ...
Added: June 24, 2024
Buikin Petr A., Vologzhanina A., Korlyukov A., MolBank 2024 Vol. 2024 No. 1 Article M1766
1-(3-(2-(Dimethylammonio)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide succinate (sumatriptan succinate, HSum+·HSucc−) is a serotonin receptor agonist used to treat migraines. By the recrystallization of this substance from ethanol, its hemi(ethanol solvate), HSum+·HSucc−·0.5EtOH, was obtained. The solid was characterized by X-ray diffraction and FT-IR spectroscopy. In HSum+·HSucc−·0.5EtOH, solvent molecules link succinate anions into infinite O–H…O bonded chains, which are further connected by ...
Added: May 24, 2024
Korlyukov A., Buikin Petr A., Dorovatovskii P. et al., Structural Chemistry 2023 Vol. 34 P. 1927–1934
Abiraterone (AbirOH) is an active metabolite of abiraterone acetate (AbirAc) used as a therapeutic agent against prostate cancer. A variety of its solid forms includes polymorphs of pure abiraterone, abiraterone acetate, and cocrystals of abiraterone acetate with carboxylic acids, and a pyridinium-containing (HAbirOH)+ salt as well. Herein, we present the crystal structure of (HAbirOH)Br · H2O ...
Added: May 24, 2024
Buikin Petr, Vologzhanina A., Novikov R. et al., Pharmaceutics 2023 Vol. 15 No. 9 Article 2180
Abiraterone acetate (AbirAc) is the most used steroidal therapeutic agent for treatment of prostate cancer. The mainly hydrophobic molecular surface of AbirAc results in its poor solubility and plays an important role for retention of abiraterone in the cavity of the receptor formed by peptide chains and heme fragments. In order to evaluate the hydrolytic ...
Added: May 24, 2024
R. V. Dmitriev, Shuper V. A., Regional Research of Russia 2023 Vol. 13 No. 4 P. 751–757
The article refines the axiomatic foundation of central place theory (CPT) and identifies the possibilities and limitations of a logical transition in research from real settlement systems to central place (CP) systems. The necessity of relying on the CPT axioms in the following form is determined: (1) the space of a CP system is not ...
Added: February 16, 2024
Torubaev Y., Skabitsky I., Aleksei A. Anisimov et al., CrystEngComm 2022 Vol. 24 No. 7 P. 1442–1452
Along with the reported earlier cocrystal of diphenyl ditelluride (Ph2Te2) and halogen bond donor 1,4-diiodo-tetrafluorobenzene (p-DITFB) 1α, its two new polymorphic forms (1β and 1γ) present a rare case of long-range supramolecular synthon module polymorphism. In contrast to I⋯Te halogen bonding (HaB) in the earlier reported form 1α, their main building motif is I⋯π(Ph) HaB. ...
Added: October 7, 2023
Легалов А. И., Косов П. В., Моделирование и анализ информационных систем 2023 Т. 30 № 1 С. 40–62
Software development is often about expanding functionality. To improve reliability in this case, it is necessary to minimize the change in previously written code. For instrumental support of the evolutionary development of programs, a procedural-parametric programming paradigm was proposed, which made it possible to increase the capabilities of the procedural approach. This allows to extend ...
Added: April 29, 2023
Легалов А. И., Легалов И. А., Матковский И. В., В кн.: Научный сервис в сети Интернет: труды XXI Всероссийской научной конференции.: Институт прикладной математики им. М.В. Келдыша РАН, 2019. С. 489–500.
The features of the dataflow functional parallel programming language using static data typing are considered. The previously developed language Pifagor supports only dynamic typing, which does not provide an effective transformation of written programs into programs for modern parallel computing systems. The analysis of changes in the dataflow functional model of calculations and programming language ...
Added: November 1, 2020
Korablev N. P., Korablev M. P., Korablev A. P. et al., Biology Bulletin 2019 Vol. 46 No. 8 P. 946–959
Craniometry was investigated in four samples of the red fox (Vulpes vulpes L. 1758) (n = 403) from
Tver oblast. Factors affecting the metric polymorphism of the fox skull can be presented in the following order
according to their significance: age, sex, geographic, and chronographic variability. The geographic and
chronographic factors are correlated with the jaws and teeth. ...
Added: February 14, 2020