Results 31 to 40 of about 9,534 (222)

PI Data: Multispectral and Thermal Surface Imagery and Surface Elevation Mosaics (CAMSPEC-AIR)

, 2023
This data set contains high-resolution image products (orthomosaics) acquired from midsized uncrewed aerial systems that have been processed for value-added quality.
Kristian Nelson, Jerry Tagestad, Lexie Goldberger, Ilan Gonzalez-Hirshfeld   +3 more
core   +1 more source

Machine Learning-Aided Property Prediction of Hybrid Organic–Inorganic Perovskites Using Hirshfeld Surface Representations of Crystal Structures

, 2023
This paper describes a lightweight neural network (NN) to predict thermodynamic, electric, and electronic properties of hybrid organic–inorganic perovskites (HOIPs) using Hirshfeld surfaces as novel material representation for HOIPs.
Arpan Mukherjee (8715378), Krishna Rajan (2239297), Logan Williams (3699511), Ruhil Dongol (16317207)   +3 more
core   +2 more sources

4-[(Benzylamino)carbonyl]-1-methylpyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2022
The hemihydrate of 4-[(benzylamino)carbonyl]-1-methylpyridinium bromide, C14H15N2O+·Br−·0.5H2O, was studied by single-crystal and powder X-ray diffraction methods.
Vitalii V. Rudiuk, Anna M. Shaposhnik, Vyacheslav M. Baumer, Igor A. Levandovskiy, Svitlana V. Shishkina   +4 more
doaj   +1 more source

Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo [b][1, 4] Diazepine Derivatives

, 2023
The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have ...
Madanhire, T, Lobb, Kevin A, Odame, Felix, Hosten, Eric C   +3 more
core   +1 more source

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.
Maria G. Babashkina, Antonio Frontera, Alexander V. Kertman, Yasemin Saygideger, Swaminathan Murugavel, Damir A. Safin   +5 more
openaire   +3 more sources

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H...O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with ...
Younos Bouzian, Khalid Karrouchi, El Hassane Anouar, Rachid Bouhfid, Suhana Arshad, El Mokhtar Essassi   +5 more
doaj   +1 more source

5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1H,3H)-dione: molecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO4)2 as a new catalyst

Acta Crystallographica Section E: Crystallographic Communications, 2020
The molecular and crystal structures of the title compound, C4H4Cl2N2O3, were investigated by single-crystal X-ray diffraction and a Hirshfeld surface analysis.
Anton P. Novikov, Sergey N. Ryagin, Mikhail S. Grigoriev, Alexey V. Safonov, Konstantin E. German   +4 more
doaj   +1 more source

(3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2021
The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation.
Dmitriy F. Mertsalov, Kseniia A. Alekseeva, Magrycheva S. Daria, Maxim E. Cheshigin, Sevim Türktekin Çelikesir, Mehmet Akkurt, Mikhail S. Grigoriev, Sixberth Mlowe   +7 more
doaj   +1 more source

Crystal structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and tris(4,5-dihydrofuran-2-yl)phenylsilane

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compounds, C13H18O3Si (1) and C18H20O3Si (2), represent functionalizable dihydrofuranylsilanes, which permit substitution by a variety of nucleophiles.
Anna Krupp, Eva Rebecca Barth, Rana Seymen, Carsten Strohmann   +3 more
doaj   +1 more source

(E)-5-(4-Chlorobenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one: crystal structure and Hirshfeld surface analysis

IUCrData, 2021
In the title compound, C20H15ClN2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with methylene-C atom nearest to the five-membered ring being the flap atom.
C. Selva Meenatchi, S. Athimoolam, J. Suresh, S. Raja Rubina, R. Ranjith Kumar, S. R. Bhandari   +5 more
doaj   +1 more source