4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis

Autor: Julio Zukerman-Schpector, Sofia Dallasta Pedroso, Lucas Sousa Madureira, Márcio Weber Paixão, Akbar Ali, Edward R. T. Tiekink

Publikováno v: Acta Crystallographica Section E: Crystallographic Communications, Vol 73, Iss 11, Pp 1716-1720 (2017)

The molecule in the title compound, C15H12N4O2, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which i

Externí odkaz: https://doaj.org/article/a6f8c1320e654f668c0d91399ca954c6

Synthesis, Molecular and Crystal Structure Analysis of 1-(4-Methylbenzenesulfonyl)indole-3-carbaldehyde and DFT Investigation of Its Rotational Conformers

Autor: Julio Zukerman-Schpector, Lucas Sousa Madureira, Glaudeston Dutra Wulf, Hélio A. Stefani, Stanley N. S. Vasconcelos, Seik Weng Ng, Edward R. T. Tiekink

Publikováno v: Molecules, Vol 19, Iss 2, Pp 1990-2003 (2014)

Two independent molecules that differ in terms of rotation about the central S-N bond comprise the asymmetric unit of the title compound 1. The molecules have a V-shape with the dihedral angles between the fused ring system and benzene ring being 79.

Externí odkaz: https://doaj.org/article/286941096937434c95605beb358fd49a

4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis

Autor: Akbar Ali, Sofia Dallasta Pedroso, Lucas Sousa Madureira, Edward R. T. Tiekink, Julio Zukerman-Schpector, Márcio W. Paixão

Publikováno v: Acta Crystallographica Section E: Crystallographic Communications, Vol 73, Iss 11, Pp 1716-1720 (2017)
Acta Crystallographica Section E: Crystallographic Communications

In the title compound, the 1,2,3-triazoyl ring is flanked by nitro­benzene and benzyl substituents with the dihedral angle of 70.60 (9)° between rings indicating a twisted l-shape for the mol­ecular conformation.
The mol­ecule in the title c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d7ee1a97ba3e4477c316ae03eccd1ab
http://scripts.iucr.org/cgi-bin/paper?S2056989017014748

Structural, Hirshfeld surface and theoretical analysis of two conformational polymorphs of N,N′-bis(pyridin-3-ylmethyl)oxalamide

Autor: Tyler Miller, Julio Zukerman-Schpector, Hadi D. Arman, Mukesh M. Jotani, Lucas Sousa Madureira, Edward R. T. Tiekink, Pavel Poplaukhin

Publikováno v: Zeitschrift für Kristallographie - Crystalline Materials. 231:415-425

The common feature of two conformational polymorphs of N,N′-bis(pyridin-3-ylmethyl)oxalamide is their crystallisation in the monoclinic space group P21/c with Z=4. In low symmetry form 1, the central core is effectively planar and the terminal pyri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2cf0e18ec97f145f47c0a55b98be7a28
https://doi.org/10.1515/zkri-2016-1933

Conformational preferences for isomeric N,N′-bis(pyridin-n-ylmethyl)ethanedithiodiamides, n = 2, 3 and 4: a combined crystallographic and DFT study

Autor: Pavel Poplaukhin, Edward R. T. Tiekink, Hadi D. Arman, Julio Zukerman-Schpector, Tyler Miller, Lucas Sousa Madureira

Publikováno v: Zeitschrift für Kristallographie - Crystalline Materials. 230:531-541

Crystal structure analysis of the isomeric N,N′-bis(pyridin-n-ylmethyl)ethanedithioamides, n = 2 (1), 3 (2) and 4 (3), show a planar conformation for 1 and conformations whereby the pyridyl rings lie orthogonal and to either side of the central res

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dd9d4fdc0faffeb548f7c0880b05783d
https://doi.org/10.1515/zkri-2015-1840