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2-Amino-5,7-bis-(4-fluoro-phen-yl)-1',3'-dimethyl-7,8-dihydro-spiro-[pyrido[2,3-d]pyrimidine-6(5H),5'-pyrimidine]-2',4,4',6'(3H,1'H,3'H,5'H)-tetra-one ethanol solvate.

ABSTRACT: In the mol-ecule of the title compound, C(24)H(20)F(2)N(6)O(4)·C(2)H(5)OH, the pyrimidine ring is oriented at dihedral angles of 42.64?(3) and 62.94?(3)° with respect to the benzene rings, while the dihedral angle between the benzene rings is 74.45?(3)°. The pyridine ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H?O and O-H?N hydrogen bonds link the mol-ecules into a two-dimensional network, forming R(2) (2)(8) ring motifs. ?-? contacts between the pyrimidine and benzene rings [centroid-centroid distances = 3.516?(1) and 3.927?(1)?Å] may further stabilize the structure.

SUBMITTER: Zhu XT

PROVIDER: S-EPMC2969385 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

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2-Amino-5,7-bis-(4-fluoro-phen-yl)-1',3'-dimethyl-7,8-dihydro-spiro-[pyrido[2,3-d]pyrimidine-6(5H),5'-pyrimidine]-2',4,4',6'(3H,1'H,3'H,5'H)-tetra-one ethanol solvate.

Zhu Xiao-Tong XT Zhang Ge G Ma Ning N

Acta crystallographica. Section E, Structure reports online 20090620 Pt 7

In the mol-ecule of the title compound, C(24)H(20)F(2)N(6)O(4)·C(2)H(5)OH, the pyrimidine ring is oriented at dihedral angles of 42.64 (3) and 62.94 (3)° with respect to the benzene rings, while the dihedral angle between the benzene rings is 74.45 (3)°. The pyridine ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules into a two-dimensional network, forming R(2) (2)(8) ring motifs. π-π contacts between the pyrimidine ...[more]

PMID: 21582892

Similar Datasets

1,1',3,3',5,5'-Hexamethyl-spiro-[furo[2,3-d]pyrimidine-6(5H),5'-pyrimidine]-2,2',4,4',6'(1H,3H,1'H,3'H,5'H)-penta-one.

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Synthesis and Structure-Activity Relationships of 4-Morpholino-7,8-Dihydro-5H-Thiopyrano[4,3-d]pyrimidine Derivatives Bearing Pyrazoline Scaffold.

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Synthesis and Biological Evaluation of Novel 4-Morpholino-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine Derivatives Bearing Phenylpyridine/ Phenylpyrimidine-Carboxamides.

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2,4-Diphenyl-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepine.

Project description:The asymmetric unit of the title compound, C(20)H(17)N(3), contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the two benzene rings form dihedral angles of 74.12 (7) and 7.83 (7)° with the pyridine ring, while in mol-ecule B these angles are 77.48 (7) and 21.50 (7)°. The seven-membered heterocyclic ring adopts a boat conformation in both mol-ecules. In the crystal structure, each of the independent mol-ecules forms a centrosymmetric R(2) (2)(8) dimer linked by paired N-H⋯N hydrogen bonds. The crystal structure is further stabilized by inter-molecular C-H⋯N hydrogen bonds and C-H⋯π inter-actions.

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1,3-Dimethyl-5-(2-methyl-benzyl-idene)pyrimidine-2,4,6(1H,3H,5H)-trione.

Project description:In the title compound, C(14)H(14)N(2)O(3), the dihedral angle between the pyrimidine and benzene rings is 14.9?(1)°. The mol-ecular structure is stabilized by weak intra-molecular C-H?O inter-actions and the crystal structure exhibits a weak inter-molecular ?-? inter-action [centroid-centroid distance = 3.575?(3)?Å].

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6-Eth-oxy-carbonyl-5,7-dihy-droxy-2,3-dihydro-1H-pyrido[3,2,1-ij]quinolinium tribromide.

Project description:In the title salt, C15H16NO4(+.)Br3(-), classical intra-molecular O-H?O hydrogen bonds are found, which results in the co-planarity of the ester substituents with the quinolinium residue [C-C-C-O torsion angle = 1.0?(10)°]. The bromine anions are placed on both sides of heterocyclic cation and form Br?N contacts of 3.674?(9) and 3.860?(9)?Å, which confirms the location of positive charge on the N atom. Non-classical inter-molecular C-H?Br inter-actions stabilize the three-dimensional crystal structure. Moreover, anion?? inter-actions are noted [Br?ring centroid range = 3.367?(9)-3.697?(9)?Å]. The partly saturated heterocycle is disordered over two sofa conformations with occupancies in the ratio 0.56?(2):0.44?(2).

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4-(4-Chloro-phen-yl)-7,7-dimethyl-7,8-dihydro-4H-1-benzopyran-2,5(3H,6H)-dione.

Project description:The title compound, C(17)H(17)ClO(3), has been synthesized by the reaction of p-chloro-benzaldehyde, isopropyl-idene malonate and 5,5-dimethyl-cyclo-hexane-1,3-dione with triethyl-benzyl-ammonium chloride in water as a green solvent. The six membered pyran-one ring of the hexa-hydro-coumarin system has a screw-boat conformation while the dimethyl-cyclo-hexenone system has a distorted envelope conformation. The dihedral angle between the least-squares planes of the coumarin ring system and the benzene ring is 85.64?(9)°.

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Crystal structure of 5,5-bis-(4-methyl-benz-yl)pyrimidine-2,4,6(1H,3H,5H)-trione monohydrate.

Project description:The asymmetric unit of the title compound, C20H20N2O3·H2O, contains two independent mol-ecules (A and B), with similar conformations and two independent water mol-ecules. In the crystal, N-H⋯O and Owater-H⋯O hydrogen bonds link all moieties into two crystallographically independent kinds of sheets parallel to the ac plane. These independent sheets, each containing either A or B mol-ecules, are further alternately stacked along the b axis and inter-connected via C-H⋯πar-yl inter-actions.

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5,7-Dimethoxy-isobenzofuran-1(3H)-one.

Project description:The asymmetric unit of the title compound, C(10)H(10)O(4), which has been isolated from rhizoma Polygonum Cuspidatum, a Chinese folk medicine, contains two crystallographically independent mol-ecules. The mol-ecules are essentially planar, with a maximum deviation of 0.061 (2) Å from the best planes. The crystal packing is stabilized by weak inter-molecular C-H⋯O hydrogen-bonding inter-actions, with a stacking direction of the mol-ecules parallel to [101].

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