Evidence map›Paper›PMID 27555931›Full record

ArticleActa crystallographica. Section E, Crystallographic communications2016

Crystal structure of trans-N,N'-bis-(3,5-di-tert-butyl-2-hy-droxy-phen-yl)oxamide methanol monosolvate.

Miguel-Ángel Velázquez-Carmona, Sylvain Bernès, Francisco Javier Ríos-Merino, Yasmi Reyes Ortega

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Article in Acta crystallographica. Section E, Crystallographic communications, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 authors.

Miguel-Ángel Velázquez-CarmonaCentro de Química, Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, 72570 Puebla, Pue., Mexico.
Sylvain BernèsInstituto de Física, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 18 Sur, 72570 Puebla, Pue., Mexico.
Francisco Javier Ríos-MerinoCentro de Química, Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, 72570 Puebla, Pue., Mexico.
Yasmi Reyes OrtegaCentro de Química, Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, 72570 Puebla, Pue., Mexico.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The here crystallized oxamide was previously characterized as an unsolvated species [Jímenez-Pérez et al. (2000 ▸). J. Organomet. Chem. 614-615, 283-293], and is now reported with methanol as a solvent of crystallization, C30H44N2O4·CH3OH, in a different space group. The introduction of the solvent influences neither the mol-ecular symmetry of the oxamide, which remains centrosymmetric, nor the mol-ecular conformation. However, the unsolvated mol-ecule crystallized as an ordered system, while many parts of the solvated crystal are disordered. The hy-droxy group in the oxamide is disordered over two chemically equivalent positions, with occupancies 0.696 (4):0.304 (4); one tert-butyl group is disordered by rotation about the C-C bond, and was modelled with three sites for each methyl group, each one with occupancy 1/3. Finally, the methanol solvent, which lies on a twofold axis, is disordered by symmetry. The disorder affecting hy-droxy groups and the solvent of crystallization allows the formation of numerous supra-molecular motifs using four hydrogen bonds, with N-H and O-H groups as donors and the oxamide and methanol mol-ecule as acceptors.

Indexed as

crystal structuredisorderhydrogen bondingoxamidesolvate

Identifiers

PMID27555931
PMCPMC4992906

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