Results 41 to 50 of about 26,745,674 (243)

Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C20H23NO2, was obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl2(PPh3)2 as a catalyst. The compound crystallizes in the monoclinic space group P21/c. The fused-ring system is not planar
Dong Cheng, Xinlei Gao, Jiating Huang, Xiang-Zhen Meng   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of pulcherrin J

Acta Crystallographica Section E Crystallographic Communications, 2017
The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows
K. Osahon Ogbeide, Mujeeb-Ur-Rehman, J. Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +5 more
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Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]

Journal of Chemical Research, 2019
The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova, Milen Dimov, Krasimira Dobreva, Albena Stoyanova   +3 more
openaire   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

Acta Crystallographica Section E: Crystallographic Communications, 2022
In the title compound, C14H8Br2FN3O2, the nitro-substituted benzene ring and the 4-fluorophenyl ring form a dihedral angle of 65.73 (7)°. In the crystal, molecules are linked into chains by C—H...O hydrogen bonds running parallel to the c-axis direction.
Sevim Türktekin Çelikesir, Mehmet Akkurt, Namiq Q. Shikhaliyev, Naila A. Mammadova, Gulnar T. Suleymanova, Victor N. Khrustalev, Ajaya Bhattarai   +6 more
doaj   +1 more source

Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation [PDF]

, 2012
The crystal structures of an array of 2-R,4-oxo-[1,3-b]-naphthodioxanes (R = H, Me, Et, i-Pr, n-Bu, CCl3, i-propylideneglyceral) have been determined at 100 K, together with a more limited series of the isomeric 2-R,4-oxo-[1,3-a]-naphthodioxanes (R = Et,
Spackman, Mark A., White, Allan H., Dean, Pamela M., Skelton, Brian W., Allan H. White, Pamela M. Dean, Brian W. Skelton, Simon Grabowsky, Mark A. Spackman, Grabowsky, Simon, Alexandre N. Sobolev, Sobolev, Alexandre N.   +11 more
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Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnII atom exists within a NS4 donor set defined by two chelating dithiocarbamate ligands and a pyridyl-N atom derived from a terminally bound 4-pyridinealdazine ligand.
Grant A. Broker, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C11H8N4OS, crystallizes with two independent molecules in the asymmetric unit. In the crystal, the N—H...N and C—H...N hydrogen bonds connect the molecules, generating double layers parallel to the (001) plane.
Evgeniya V. Nikitina, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sergey K. Petkevich, Ekaterina A. Akishina, Victor N. Khrustalev, Sixberth Mlowe   +6 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 −, crystallizes in the non-centrosymmetric space group P21.
V. Siva, M. Suresh, S. Athimoolam, S. Asath Bahadur   +3 more
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Supplementary_information – Supplemental material for Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

, 2019
Supplemental material, Supplementary_information for Electronic structure, reactivity, and Hirshfeld surface analysis of carvone by Rumyana Yankova, Milen Dimov, Krasimira Dobreva and Albena Stoyanova in Journal of Chemical ...
Rumyana Yankova (6992870), Krasimira Dobreva (6992876), Milen Dimov (6992873), Albena Stoyanova (6992879)   +3 more
core   +1 more source

3-{(E)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles ...
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source