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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).

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The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bonds are drawn as dashed lines and, for clarity, only the major-disorder component (equatorial) of the –OH substituent on the pyrimidine ring is included.
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fig1: The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bonds are drawn as dashed lines and, for clarity, only the major-disorder component (equatorial) of the –OH substituent on the pyrimidine ring is included.

Mentions: The mol­ecular structure of the title compound is presented in Fig. 1 ▸. The structure consists of a 1,3-bis­(3-tert-butyl-2-hy­droxy-5-methyl­benz­yl)-1,3-diazinan-5-ol mol­ecule and a water mol­ecule. These components are connected by an O3—H3⋯O1W hydrogen bond (Table 1 ▸) with the water-O atom as the acceptor. The 1,3-diazinane ring adopts a chair conformation with puckering parameters: Q = 0.588 (2) Å, θ = 176.9 (5) and φ = 245 (9)°. Atoms N1 and N2 are essentially tetra­hedral (bond-angle sums are 331.5° for N1 and 331.6° for N2), with their benzyl substituents in equatorial positions and the lone pairs axial. The aromatic rings of these substituents are roughly parallel, with a dihedral angle between the two benzene rings of 19.7 (4)°. Intra­molecular O—H⋯N hydrogen bonds form between the pyrimidine N atoms and the OH groups of the benzyl substit­uents and the pyrimidine N atoms, each with an S(6) graph-set motif (Table 1 ▸). These inter­actions stabilize the mol­ecular conformation, with O1⋯N1 = 2.696 (5) and O2⋯N2 = 2.702 (5) Å. These distances are closely comparable to those observed in the related structure (II) (Rivera et al., 2014 ▸).


Crystal structure of 1,3-bis ­ (3- tert -butyl-2-hy ­ droxy-5-methyl ­ benz ­ yl)-1,3-diazinan-5-ol monohydrate
The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bonds are drawn as dashed lines and, for clarity, only the major-disorder component (equatorial) of the –OH substituent on the pyrimidine ring is included.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig1: The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. Hydrogen bonds are drawn as dashed lines and, for clarity, only the major-disorder component (equatorial) of the –OH substituent on the pyrimidine ring is included.
Mentions: The mol­ecular structure of the title compound is presented in Fig. 1 ▸. The structure consists of a 1,3-bis­(3-tert-butyl-2-hy­droxy-5-methyl­benz­yl)-1,3-diazinan-5-ol mol­ecule and a water mol­ecule. These components are connected by an O3—H3⋯O1W hydrogen bond (Table 1 ▸) with the water-O atom as the acceptor. The 1,3-diazinane ring adopts a chair conformation with puckering parameters: Q = 0.588 (2) Å, θ = 176.9 (5) and φ = 245 (9)°. Atoms N1 and N2 are essentially tetra­hedral (bond-angle sums are 331.5° for N1 and 331.6° for N2), with their benzyl substituents in equatorial positions and the lone pairs axial. The aromatic rings of these substituents are roughly parallel, with a dihedral angle between the two benzene rings of 19.7 (4)°. Intra­molecular O—H⋯N hydrogen bonds form between the pyrimidine N atoms and the OH groups of the benzyl substit­uents and the pyrimidine N atoms, each with an S(6) graph-set motif (Table 1 ▸). These inter­actions stabilize the mol­ecular conformation, with O1⋯N1 = 2.696 (5) and O2⋯N2 = 2.702 (5) Å. These distances are closely comparable to those observed in the related structure (II) (Rivera et al., 2014 ▸).

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.