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Crystal structure of 1,3-bis ­ (3- tert -butyl-2-hy ­ droxy-5-methyl ­ benz ­ yl)-1,3-diazinan-5-ol monohydrate

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ABSTRACT

In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intra­molecular O—H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O—H⋯O hydrogen bonds connect the 1,3-diazinane and water mol­ecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18).

No MeSH data available.


Part of the crystal packing of the title compound, showing the extensive inter­molecular hydrogen-bonding inter­actions (dashed lines). For clarity, only the major-disorder components (equatorial) of the OH substituents on the pyrimidine rings are included.
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fig2: Part of the crystal packing of the title compound, showing the extensive inter­molecular hydrogen-bonding inter­actions (dashed lines). For clarity, only the major-disorder components (equatorial) of the OH substituents on the pyrimidine rings are included.

Mentions: In the crystal, O3—H3⋯O1W hydrogen bonds form chains along b. These contacts are augmented by additional strong O1W—H1WA⋯O3 hydrogen bonds, this time with O3 as the acceptor (Fig. 2 ▸, Table 1 ▸). The chains are held together by van der Waals forces.


Crystal structure of 1,3-bis ­ (3- tert -butyl-2-hy ­ droxy-5-methyl ­ benz ­ yl)-1,3-diazinan-5-ol monohydrate
Part of the crystal packing of the title compound, showing the extensive inter­molecular hydrogen-bonding inter­actions (dashed lines). For clarity, only the major-disorder components (equatorial) of the OH substituents on the pyrimidine rings are included.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5120723&req=5

fig2: Part of the crystal packing of the title compound, showing the extensive inter­molecular hydrogen-bonding inter­actions (dashed lines). For clarity, only the major-disorder components (equatorial) of the OH substituents on the pyrimidine rings are included.
Mentions: In the crystal, O3—H3⋯O1W hydrogen bonds form chains along b. These contacts are augmented by additional strong O1W—H1WA⋯O3 hydrogen bonds, this time with O3 as the acceptor (Fig. 2 ▸, Table 1 ▸). The chains are held together by van der Waals forces.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intra­molecular O—H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O—H⋯O hydrogen bonds connect the 1,3-diazinane and water mol­ecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18).

No MeSH data available.