Academic literature on the topic 'Intramolecular π-dimer'

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Journal articles on the topic "Intramolecular π-dimer"

1

Zhang, Mingzhen, Ryan Maloney, Hyunbum Jang, and Ruth Nussinov. "The mechanism of Raf activation through dimerization." Chemical Science 12, no. 47 (2021): 15609–19. http://dx.doi.org/10.1039/d1sc03444h.

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2

Rivera, Augusto, Jicli José Rojas, Jaime Ríos-Motta, and Michael Bolte. "Crystal structure of 1-[(2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin-2-yl)methyl]naphthalen-2-ol: a possible candidate for new polynaphthoxazine materials." Acta Crystallographica Section E Crystallographic Communications 71, no. 9 (2015): 1089–92. http://dx.doi.org/10.1107/s2056989015015583.

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In the title compound, C23H19NO2, an oxazine Mannich base derivative, the oxazine ring has a half-chair conformation. The 2-hydroxynaphthalen-1-yl substituent is placed in an axial position. There is an intramolecular O—H...N hydrogen bond, forming anS(6) graph-set motif. In the crystal, molecules are connected by a pair of C—H...π interactions into an inversion dimer, which is reinforced by another pair of weak C—H...π interactions. The dimers are linked by a π–π interaction [centroid-centroid distance = 3.6268 (17) Å], consolidating a column along theaaxis. Furthermore, the columns interact
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3

Xu, Dong-Yan, Ying Liu, Ming-Li Liu, Jun-Fa Wei, and Jian-Min Dou. "[2-Oxido-1-naphthaldehyde (2-hydroxybenzoyl)hydrazonato]pyridinecopper(II)." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (2006): m671—m673. http://dx.doi.org/10.1107/s1600536806006696.

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The approximately planar complex molecule, [Cu(C18H12N2O3)(C5H5N)], contains one L 2− ligand (L 2− is the dianion of 2-hydroxy-1-naphthaldehyde 2-hydroxybenzoylhydrazone), one Cu atom and one pyridine molecule. The Cu centre shows square-planar N2O2Cu coordination. The tridentate dianion has an intramolecular N...H—O hydrogen bond. Each pair of adjacent molecules is linked together by π–π stacking and Cu...N interactions, which lead to the existence of a dimer. Owing to C—H...O hydrogen bonds, these dimers are further assembled into a two-dimensional framework.
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4

Kubono, Koji, Taisuke Matsumoto, and Masatsugu Taneda. "Crystal structure of 4-bromo-N-[(3,6-di-tert-butyl-9H-carbazol-1-yl)methylidene]aniline." Acta Crystallographica Section E Crystallographic Communications 75, no. 10 (2019): 1429–31. http://dx.doi.org/10.1107/s2056989019012374.

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In the title compound, C27H29BrN2, the carbazole ring system is essentially planar, with an r.m.s. deviation of 0.0781 (16) Å. An intramolecular N—H...N hydrogen bond forms an S(6) ring motif. One of the tert-butyl substituents shows rotational disorder over two sites with occupancies of 0.592 (3) and 0.408 (3). In the crystal, two molecules are associated into an inversion dimer through a pair of C—H...π interactions. The dimers are further linked by another pair of C—H...π interactions, forming a ribbon along the c-axis direction. A C—H...π interaction involving the minor disordered componen
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5

El-Brollosy, Nasser R., Mohamed I. Attia, Hazem A. Ghabbour, Suchada Chantrapromma, and Hoong-Kun Fun. "6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1H,3H)dione." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (2012): o1031—o1032. http://dx.doi.org/10.1107/s1600536812009841.

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In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethylbenzyl substituent, whereas it is nearly parallel to the benzene ring of the phenethoxymethyl unit, with a dihedral angle of 8.17 (8)°. An intramolecular C—H...O hydrogen bond generates anS(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—H...O hydrogen bonds into an inversionR22(8) dimer. These d
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6

Borbulevych, Oleg Ya. "[1-(Benzylsulfonyl)-3-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl](4-bromophenyl)methanone 2-methylpropanol hemisolvate." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (2007): o1372—o1374. http://dx.doi.org/10.1107/s1600536807007143.

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In the title compound, C28H22BrN3O5S·0.5C4H10O, the tetrahydropyrazine ring adopts a distorted half-chair conformation. The bromobenzaldehyde substituent has an axial orientation, while the 4-nitrophenyl group is in an equatorial position. The benzene rings of these substituents are not parallel, but are partially involved in intramolecular π–π stacking. In the crystal structure, the methanone molecules form a centrosymmetric dimer via intermolecular N—H...O hydrogen bonds.
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7

Ostrowska, Katarzyna, Davide Ceresoli, Katarzyna Stadnicka та ін. "π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene". IUCrJ 5, № 3 (2018): 335–47. http://dx.doi.org/10.1107/s2052252518001987.

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The structural origin of absorption and fluorescence anisotropy of the single crystal of the π-conjugated heterocyclic system 5,6,10b-triazaacephenanthrylene, TAAP, is presented in this study. X-ray analysis shows that the crystal framework in the space group P\overline{1} is formed by centrosymmetric dimers of face-to-face mutually oriented TAAP molecules joined by π–π non-covalent interactions. The conformation of the TAAP molecule is stabilized by intramolecular C—H...N(sp 2), N(sp 2)H...π(CN), and C—H...O(sp 2) hydrogen bonds. The presence of weak π–π interactions is confirmed by quantum t
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8

Alcantara Emiliano, Sannyele, Sheyla Welma Duarte Silva, Mariano Alves Pereira, Valeria R.dos Santos Malta, and Tatiane Luciano Balliano. "Crystal structure and conformational analysis of 2-hydroxy-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione." Acta Crystallographica Section E Crystallographic Communications 72, no. 2 (2016): 188–90. http://dx.doi.org/10.1107/s2056989015024755.

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In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalenedione ring. The ring-to-chain C—C—C—C torsion angles are 50.7 (3), −176.6 (2) and 4.9 (4)°. An intramolecular methyl–hydroxy C—H...O hydrogen bond is present. In the crystal, molecules are primarily connected by intermolecular O—H...O hydrogen bonds, forming a centrosymmetric cyclic dimer motif [graph setR22(10)]. Also present is a weak intermolecular C—H...O hydrogen bond linking the dimer
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9

Okuda, Kensuke, Hiromi Watanabe, Takashi Hirota, Kazuma Gotoh, and Hiroyuki Ishida. "[(Z)-2-(3-Methyl-1,2,4-oxadiazol-5-yl)-2-(1-naphthyl)ethenylamino]formaldehyde oxime 1,4-dioxane hemisolvate." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (2007): o4261—o4262. http://dx.doi.org/10.1107/s1600536807048301.

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In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime molecules and one solvent molecule. Each oxime molecule has intramolecular N—H...O and N—H...N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent molecules are connected to each other by O—H...N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C—H...O, C—H...N and C—H...π interactions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid–centroid distance of 3
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10

Bambi-Nyanguile, Sylvie-Mireille, Peter Mangwala Kimpende, Bernard Pirotte, and Luc Van Meervelt. "N-tert-Butyl-N′-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA2receptor antagonist." Acta Crystallographica Section C Crystal Structure Communications 69, no. 8 (2013): 901–3. http://dx.doi.org/10.1107/s010827011301771x.

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The title compound, C19H21N3O4S, crystallizes in the space groupP2/cwith two molecules in the asymmetric unit. The conformation of both molecules is very similar and is mainly determined by an intramolecular N—H...O hydrogen bond between a urea N atom and a sulfonyl O atom. The O and second N atom of the urea groups are involved in dimer formationviaN—H...O hydrogen bonds. The intramolecular hydrogen-bonding motif and conformation of the C—SO2—NH(C=O)—NH—C fragment are explored and compared using the Cambridge Structural Database and theoretical calculations. The crystal packing is characteriz
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