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2,2'-(1,3-Diazinane-1,3-di-yl)diaceto-nitrile: a second monoclinic polymorph.

ABSTRACT: A new monoclinic polymorph of the title compound, C(8)H(12)N(4), in the space group P2(1)/n (Z = 4) is reported. The previously known form was also monoclinic, P2(1)/c (Z = 4), but the unit-cell parameters and crystal packing were different [Shoja & Saba (1993 ?). Acta Cryst. C49, 354-355]. The hexa-hydro-pyrimidine ring of the title compound adopts a chair conformation with a diequatorial substitution and with the CH(2)-C N groups oriented nearly parallel and in the same direction [NC-CH(2)?CH(2)-CN pseudo torsion angle = -6.27?(18)°]. In the crystal, inter-molecular C-H? N hydrogen bonds connects the mol-ecules into a chain along the b axis.

SUBMITTER: Rivera A

PROVIDER: S-EPMC3201474 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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2,2'-(1,3-Diazinane-1,3-di-yl)diaceto-nitrile: a second monoclinic polymorph.

Rivera Augusto A Maldonado Mauricio M Ríos-Motta Jaime J Fejfarová Karla K Dušek Michal M

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

A new monoclinic polymorph of the title compound, C(8)H(12)N(4), in the space group P2(1)/n (Z = 4) is reported. The previously known form was also monoclinic, P2(1)/c (Z = 4), but the unit-cell parameters and crystal packing were different [Shoja & Saba (1993 ▶). Acta Cryst. C49, 354-355]. The hexa-hydro-pyrimidine ring of the title compound adopts a chair conformation with a diequatorial substitution and with the CH(2)-C N groups oriented nearly parallel and in the same direction [NC-CH(2)⋯CH( ...[more]

PMID: 22065712

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