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rac-Ethyl 4-hy-droxy-4-trifluoro-methyl-6-(2,4,5-trimeth-oxy-phen-yl)-2-thio-1,3-diazinane-5-carboxyl-ate.

Li YQ, Ju ZY - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring.The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H⋯O(carbox-yl) hydrogen bond, generating an S(6) ring.In the crystal, pairs of N-H⋯S and N-H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R(2) (2)(8) and R(2) (2)(16), respectively.

View Article: PubMed Central - HTML - PubMed

Affiliation: State Key Laboratory of Elemento-Organic Chemistry, Institute of Elemento-Organic Chemistry, Nankai University, Tianjin, 300071, People's Republic of China.

ABSTRACT
In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring. The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H⋯O(carbox-yl) hydrogen bond, generating an S(6) ring. In the crystal, pairs of N-H⋯S and N-H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R(2) (2)(8) and R(2) (2)(16), respectively.

No MeSH data available.


Related in: MedlinePlus

The packing of the title compound in the unit cell viewed down the c axis, with hydrogen bonds shown as dashed lines.
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Fap2: The packing of the title compound in the unit cell viewed down the c axis, with hydrogen bonds shown as dashed lines.


rac-Ethyl 4-hy-droxy-4-trifluoro-methyl-6-(2,4,5-trimeth-oxy-phen-yl)-2-thio-1,3-diazinane-5-carboxyl-ate.

Li YQ, Ju ZY - Acta Crystallogr Sect E Struct Rep Online (2012)

The packing of the title compound in the unit cell viewed down the c axis, with hydrogen bonds shown as dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3515195&req=5

Fap2: The packing of the title compound in the unit cell viewed down the c axis, with hydrogen bonds shown as dashed lines.
Bottom Line: In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring.The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H⋯O(carbox-yl) hydrogen bond, generating an S(6) ring.In the crystal, pairs of N-H⋯S and N-H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R(2) (2)(8) and R(2) (2)(16), respectively.

View Article: PubMed Central - HTML - PubMed

Affiliation: State Key Laboratory of Elemento-Organic Chemistry, Institute of Elemento-Organic Chemistry, Nankai University, Tianjin, 300071, People's Republic of China.

ABSTRACT
In the title compound, C(17)H(21)F(3)N(2)O(6)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring. The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H⋯O(carbox-yl) hydrogen bond, generating an S(6) ring. In the crystal, pairs of N-H⋯S and N-H⋯O hydrogen bonds give rise to the formation of two-dimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R(2) (2)(8) and R(2) (2)(16), respectively.

No MeSH data available.


Related in: MedlinePlus