7-Isopropyl-5-methyl-1,3,5-triazepan-2,6-dione deuterated chloroform 0.94-solvate

Abstract

The title compound, C8H15N3O2.0.94CDCl3, displays a folded conformation and cocrystallizes with deuterated chloroform molecules. The asymmetric unit contains two triazepan molecules and two solvent molecules with incomplete occupancy. The expected absolute configuration was confirmed from the Flack parameter using anomalous dispersion. Molecules are linked by hydrogen bonds to form infinite planes which are perpendicular to the c axis. The network of these planes is sandwiched by a layer of organic solvent molecules through hydrogen bonds and van der Waals interactions.

XRD and VCD: a marriage of love or convenience? Honeymoon around a cyclic urea derivative

“…The planes formed by the urea molecules within the dimers are neither coplanar nor twisted like those observed in three similar compounds described in the literature (Czochralska et al, 1977;Ejsmont et al, 2010;Aubert et al, 2007). In our molecules, the angles between the two moieties are close to 53 for both (Ia) and (Ib), and these values are comparable with those observed in other bent geometries in similar compounds (Schaffner et al, 2006) and with the simulated structures used for the VCD analysis (Fig.…”

“…The molecule is built around the ring including the carbamide moiety. A survey of the Cambridge Structural Database (Version 5.33; Allen, 2002) reports a few examples of ureas with this type of sevenmembered ring (Czochralska et al, 1977;Hodge et al, 1998;Schaffner et al, 2006;Aubert et al, 2007;Ejsmont et al, 2010). The geometric parameters within this ring in (Ia) and (Ib) are organic compounds…”

5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model

“…The second half of the ring is composed of atoms C2/N1/C7/N6/C5 and only atom N6 is displaced from the mean plane, by 0.115 (2) Å ; for the other atoms, the deviation does not exceed 0.063 (2) Å . The dihedral angle between the two halves is 64.7 (1) and is almost in the range of values found for this group of compounds (57.74-63.93 ; Aubert et al, 2007;Lena et al, 2006;Lena & Guichard, 2008;Schaffner et al, 2006). The plane of the benzene ring makes angles of 82.1 (1) and 66.9 (1) with these planes, respectively.…”

“…Moreover, 1,3,5-triazepane-2,6-diones can be used in crystal engineering to create helical molecular tapes that can self-assemble to form channel-type structures (Schaffner et al, 2006). We report here the structure of the title compound, (I), an analogue of cyclo(l-Val-gSar-CO) (Aubert et al, 2007) in which the methyl group at N3 is replaced by the much bulkier 3,4-dimethoxybenzyl group. This structure has been refined using a multipolar atom model.…”

Synthetic Methods for the Preparation of Triazepandiones and Review of their Applications

“…Crystal structures have been reported for compounds 118a,m [46], 118c [47], 118h [48], 118k,l,n,p,r, 120a,i, 121a and 122c [43]. Supramolecular organization of compounds 118a and 118m showed a remarkable formation of helical H-bonded molecular tapes that Scheme 23.…”