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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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A view of the supramolecular layer parallel to the ac plane in (I). The N—H···O and π—π interactions are shown as blue and purple dashed lines, respectively. Hydrogen atoms not participating in intermolecular interactions have been omitted.
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Fap3: A view of the supramolecular layer parallel to the ac plane in (I). The N—H···O and π—π interactions are shown as blue and purple dashed lines, respectively. Hydrogen atoms not participating in intermolecular interactions have been omitted.


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)

A view of the supramolecular layer parallel to the ac plane in (I). The N—H···O and π—π interactions are shown as blue and purple dashed lines, respectively. Hydrogen atoms not participating in intermolecular interactions have been omitted.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Fap3: A view of the supramolecular layer parallel to the ac plane in (I). The N—H···O and π—π interactions are shown as blue and purple dashed lines, respectively. Hydrogen atoms not participating in intermolecular interactions have been omitted.
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