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2-[(Cyclo-hex-3-en-1-ylmeth-oxy)meth-yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione.

El-Brollosy NR, Attia MI, El-Emam AA, Ng SW, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: The adjacent carbonyl O atom forms a complementary C-H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra-molecular C-H⋯O contact.Chains are connected into a supra-molecular layer in the ac plane by π-π inter-actions [ring centroid-centroid distance = 3.488 (3) Å].The central atom in the -CH(2)CH(2)C(H)= residue of the cyclo-hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2).

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ABSTRACT
In the title 1,2,4-triazine derivative, C(17)H(19)N(3)O(3), the heterocyclic ring is planar (r.m.s. deviation = 0.040 Å) and effectively coplanar with the adjacent phenyl ring [dihedral angle = 4.5 (2)°] but almost perpendicular to the (cyclo-hex-3-en-1-ylmeth-oxy)methyl residue [N-N-C-O torsion angle = 71.6 (5)°], so that the mol-ecule has an 'L' shape. Supra-molecular chains along [001] are formed in the crystal via N-H⋯O hydrogen bonds where the acceptor O atom is the ether O atom. The adjacent carbonyl O atom forms a complementary C-H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra-molecular C-H⋯O contact. Chains are connected into a supra-molecular layer in the ac plane by π-π inter-actions [ring centroid-centroid distance = 3.488 (3) Å]. The central atom in the -CH(2)CH(2)C(H)= residue of the cyclo-hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2).

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The molecular structure of (I) showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. Only the major component of the disordered C16 atom is shown.
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Fap1: The molecular structure of (I) showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. Only the major component of the disordered C16 atom is shown.


2-[(Cyclo-hex-3-en-1-ylmeth-oxy)meth-yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione.

El-Brollosy NR, Attia MI, El-Emam AA, Ng SW, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2012)

The molecular structure of (I) showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. Only the major component of the disordered C16 atom is shown.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3379356&req=5

Fap1: The molecular structure of (I) showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. Only the major component of the disordered C16 atom is shown.
Bottom Line: The adjacent carbonyl O atom forms a complementary C-H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra-molecular C-H⋯O contact.Chains are connected into a supra-molecular layer in the ac plane by π-π inter-actions [ring centroid-centroid distance = 3.488 (3) Å].The central atom in the -CH(2)CH(2)C(H)= residue of the cyclo-hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2).

View Article: PubMed Central - HTML - PubMed

ABSTRACT
In the title 1,2,4-triazine derivative, C(17)H(19)N(3)O(3), the heterocyclic ring is planar (r.m.s. deviation = 0.040 Å) and effectively coplanar with the adjacent phenyl ring [dihedral angle = 4.5 (2)°] but almost perpendicular to the (cyclo-hex-3-en-1-ylmeth-oxy)methyl residue [N-N-C-O torsion angle = 71.6 (5)°], so that the mol-ecule has an 'L' shape. Supra-molecular chains along [001] are formed in the crystal via N-H⋯O hydrogen bonds where the acceptor O atom is the ether O atom. The adjacent carbonyl O atom forms a complementary C-H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra-molecular C-H⋯O contact. Chains are connected into a supra-molecular layer in the ac plane by π-π inter-actions [ring centroid-centroid distance = 3.488 (3) Å]. The central atom in the -CH(2)CH(2)C(H)= residue of the cyclo-hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2).

No MeSH data available.


Related in: MedlinePlus