The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ▶). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H⋯O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6-311 g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H⋯O, C-H⋯π, nitro-N-O⋯π and π-π inter-actions [inter-centroid distances = 3.649 (2)-3.916 (2) Å].
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http://dx.doi.org/10.1107/S1600536814012227 | DOI Listing |
ACS Omega
December 2024
Departamento de Química, Universidade Federal da Paraíba (UFPB), 58.051-900 João Pessoa, Paraíba, Brazil.
Hydrogen (H) is a viable alternative as a sustainable energy source, however, new highly efficient electrocatalysts for water splitting are still a research challenge. In this context, metal-organic frameworks (MOFs)-derived nanomaterials are prominent high-performance electrocatalysts for hydrogen production, especially in the oxygen evolution reaction (OER). Here, a new synthesis of two cerium oxide (CeO) electrocatalysts using Ce-succinates MOFs as templates is proposed.
View Article and Find Full Text PDFIUCrdata
October 2024
Nelson Mandela University, Summerstrand Campus, Department of Chemistry, University Way, Summerstrand, PO Box 77000, Port Elizabeth, 6031, South Africa.
The title compound, CHO, is an α-hy-droxy-carb-oxy-lic acid whose ortho-rhom-bic polymorph has been reported earlier [Qiu (2007 ▸). , , 1819-1824]. The asymmetric unit contains two complete mol-ecules.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
The crystal structure of the title organic-inorganic hybrid salt, (CHN)[CdCl], (I), has been reported with four mol-ecules in the asymmetric unit in a monoclinic cell [Vassilyeva (2021 ▸). , , 7713-7722]. While using two different aldehydes in the oxidative cyclization-condensation involving CHNH·HCl to prepare a new monovalent cation with the imidazo[1,5-]pyridinium skeleton, a new polymorph was obtained for (I) in space group 1 and a unit cell with approximately half the volume of the monoclinic form.
View Article and Find Full Text PDFInt J Pharm
December 2024
Laboratoire SMS, UR 3233, Université de Rouen Normandie, Normandie Université, F76000, Rouen, France. Electronic address:
Broparestrol has been used as a drug to treat acne in the form of a mixture of its two stereoisomers. Although it has been withdrawn from the market, the binary system is rich in polymorphism and understanding the phase behaviour of the binary system involving the E- and Z-isomers is challenging. Physical mixtures do not immediately give rise to equilibrium phase behaviour, whereas recrystallization often leads to metastable phases and the appearance of stable phases can take years.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
School of Chemistry, University of Leeds, Woodhouse Lane, Leeds, UK, LS2 9JT.
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