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Crystal structure of 1,3-bis ­ [( E )-benzyl ­ idene ­ amino] ­ propan-2-ol

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ABSTRACT

In the title compound, C17H18N2O, the central carbon atom with the OH substituent and one of the (E)-benzyl­idene­amino substituents are disordered over two sets of sites with occupancies of 0.851 (4) and 0.149 (4). The relative positions of the two disorder components is equivalent to a rotation of approximately 60° about the C—N single bond. In the crystal, the mol­ecules are held together by O—H⋯N hydrogen bonds, forming simple C(5) chains along the b-axis direction. In addition, pairs of the chains are further aggregated by weak C—H⋯π inter­actions.

No MeSH data available.


The mol­ecular structure of the title compound, Displacement ellipsoids are drawn at the 50% probability level. Only the major occupancy disorder component is shown.
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fig1: The mol­ecular structure of the title compound, Displacement ellipsoids are drawn at the 50% probability level. Only the major occupancy disorder component is shown.

Mentions: The mol­ecular structure of the title compound is shown in Fig. 1 ▸. The compound exists in an E,E conformation with respect to the imine functions. One benzyl­idene­amino segment of the mol­ecule, C3/C4/N2/C5/C21–C26 is disordered over two sets of sites with a refined occupancy ratio of 0.851 (4):0.149 (4). The difference between the two conformers is reflected in the relative arrangement of the central spacer units. In the major disorder component, the torsion angle C3—C4—N2—C5 is −158.7 (2)° whereas the corresponding angle C3′—C4′—N2′—C5′ in the minor component is −93.3 (14)°. This translates to a rotation of approximately 60° about the C4—N2 bond. In the second, fully ordered, (E)-benzyl­idene­amino substituent, the equivalent torsion angles C1—N1—C2—C3 and C1—N1—C2—C3′ are −102.03 (18)° and −79.8 (8)°, respectively.


Crystal structure of 1,3-bis ­ [( E )-benzyl ­ idene ­ amino] ­ propan-2-ol
The mol­ecular structure of the title compound, Displacement ellipsoids are drawn at the 50% probability level. Only the major occupancy disorder component is shown.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382637&req=5

fig1: The mol­ecular structure of the title compound, Displacement ellipsoids are drawn at the 50% probability level. Only the major occupancy disorder component is shown.
Mentions: The mol­ecular structure of the title compound is shown in Fig. 1 ▸. The compound exists in an E,E conformation with respect to the imine functions. One benzyl­idene­amino segment of the mol­ecule, C3/C4/N2/C5/C21–C26 is disordered over two sets of sites with a refined occupancy ratio of 0.851 (4):0.149 (4). The difference between the two conformers is reflected in the relative arrangement of the central spacer units. In the major disorder component, the torsion angle C3—C4—N2—C5 is −158.7 (2)° whereas the corresponding angle C3′—C4′—N2′—C5′ in the minor component is −93.3 (14)°. This translates to a rotation of approximately 60° about the C4—N2 bond. In the second, fully ordered, (E)-benzyl­idene­amino substituent, the equivalent torsion angles C1—N1—C2—C3 and C1—N1—C2—C3′ are −102.03 (18)° and −79.8 (8)°, respectively.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

In the title compound, C17H18N2O, the central carbon atom with the OH substituent and one of the (E)-benzyl­idene­amino substituents are disordered over two sets of sites with occupancies of 0.851 (4) and 0.149 (4). The relative positions of the two disorder components is equivalent to a rotation of approximately 60° about the C—N single bond. In the crystal, the mol­ecules are held together by O—H⋯N hydrogen bonds, forming simple C(5) chains along the b-axis direction. In addition, pairs of the chains are further aggregated by weak C—H⋯π inter­actions.

No MeSH data available.