Results 21 to 30 of about 6,682,702 (328)

Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-dihydroquinazoline-2-carbothioamide

Acta Crystallographica Section E: Crystallographic Communications, 2022
The asymmetric unit of the title compound, C16H13N3OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the Cthioamide—Nthioamide ...
Nasiba Pirnazarova, Ubaydullo Yakubov, Sevara Allabergenova, Akmaljon Tojiboev, Kambarali Turgunov, Burkhon Elmuradov   +5 more
doaj   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of new phosphoric triamide [2-F-C6H4C(O)NH]P(O)[NHCH(CH3)2]2 [PDF]

شیمی کاربردی روز, 2016
In present work, new phosphoric triamide N-(2-fluorobenzoyl)-N′,N"-diisopropylphosphoric triamide, [2-F-C6H4C(O)NH]P(O)[NHCH(CH3)2]2, was synthesized and characterized by X-ray crystallography analysis.
Atekeh Tarahhomi, Arnold L. Rheingold, James A. Golen   +2 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 4-(3-methoxyphenyl)-2,6-diphenylpyridine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C24H19NO, was obtained via the reaction of (1E,2E)-3-(3-methoxyphenyl)-1-phenylprop-2-en-1-one with ethyl 2-oxopropanoate, using NH4I as a catalyst. The compound crystallizes in the monoclinic space group I2/a.
Dong Cheng, Xiang-Zhen Meng, Fuyu Tian, Dong Yan, Xiaofei Wang, Xueli Qian, Junnan Wang   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 4-bromoanilinium nitrate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2020
The title compound C4H7BrN+·NO3 − crystallizes in the monoclinic crystal system with space group P21/c. In the crystal, π-π stacking interactions and strong N—H...O and C—H...O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The O...H/H...O interactions between the cation and anion are the major factor
Radhakrishnan Anbarasan, Palaniyasan Eniya, Jeyaperumal Kalyana Sundar, Menberu Mengesha Woldemariam   +3 more
openaire   +4 more sources

Crystal Structure and Hirshfeld Surface Analysis of Hexakis(acetoxymethyl)benzene

Molbank
Representatives of the hexasubstituted benzene derivatives, also known as hexa-hosts, have been the subject of extensive studies in solution and in the solid state, including the investigation of their ability to act as artificial receptors for various ...
Manuel Stapf, Wilhelm Seichter, Monika Mazik   +2 more
doaj   +2 more sources

Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces [PDF]

, 2020
The excessive emissions of carbon dioxide (CO$_2$) into the atmosphere threaten to shift the CO$_2$ cycle planet-wide and induce unpredictable climate changes.
Ghiringhelli, Luca M., Illas, Francesc, Levchenko, Sergey V., Mazheika, Aliaksei, Scheffler, Matthias, Valero, Rosendo, Vines, Francesc, Wang, Yanggang   +7 more
core   +3 more sources

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study [PDF]

Journal of the Iranian Chemical Society, 2021
In this work we report structural and computational studies of favipiravir, which is now used as a drug for COVID-19 treatment. The molecule is completely flat and stabilized by an intramolecular O–H···O hydrogen bond, yielding a six-membered pseudo-aromatic ring.
Yasemin Saygideger, Maria G. Babashkina, Alexander V. Kertman, Antonio Frontera, S. Murugavel, Damir A. Safin, Damir A. Safin   +6 more
openaire   +4 more sources

Synthesis and Characterization of a Dysprosium(III)–Iron(III) Heterodinuclear Complex: Crystallographic, Hirshfeld Surface, Density-Functional Theory, and Luminescence Analyses

Crystals, 2022
Here, a new cyano-bridged 3d–4f compound, a Dy(III)–Fe(III) molecular assembly ([Dy(DMF)4(H2O)3(μ-CN)Fe(CN)5.H2O] (1)), having a structure consisting of neutral one-dimensional (1D) chains, as well as an unbound aqua molecule, was synthesized and ...
Mohd. Muddassir, Abdullah Alarifi, Naaser A. Y. Abduh, Waseem Sharaf Saeed, Abdulnasser Mahmoud Karami, Mohd Afzal   +5 more
doaj   +1 more source

Efficient Synthesis of Imine-Carboxylic Acid Functionalized Compounds: Single Crystal, Hirshfeld Surface and Quantum Chemical Exploration

Molecules, 2023
Two aminobenzoic acid based crystalline imines (HMBA and DHBA) were synthesized through a condensation reaction of 4-aminobenzoic acid and substituted benzaldehydes.
M. Tahir, Akbar Ali, Muhammad Khalid, Muhammad Ashfaq, Mubashir Naveed, S. Murtaza, Iqra Shafiq, M. Asghar, Raha Orfali, S. Perveen   +9 more
semanticscholar   +1 more source

Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" ' [PDF]

, 2012
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges in Solids [J.
Bultinck, P., Van Driessche, I., Vanpoucke, D. E. P.   +2 more
core   +3 more sources