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6-(4-Fluoro-pheneth-yl)-7-imino-3-phenyl-2,3,6,7-tetra-hydro-1,3-thia-zolo[4,5-d]pyrimidine-2-thione.

ABSTRACT: In the title compound, C(19)H(15)FN(4)S(2), the mean plane of the thia-zolopyrimidine makes a dihedral angle of 77.6 (1)° with the attached phenyl ring. The crystal packing is stabilized by inter-molecular C-H⋯N hydrogen bonds and weak C-H-π stacking inter-actions.

SUBMITTER: Liang Y

PROVIDER: S-EPMC2971921 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-Propyl-4H-thia-zolo[3,2-a][1,3,5]triazine-4-thione.

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Crystal structure of ethyl 2-(2-fluoro-benzyl-idene)-5-(4-fluoro-phen-yl)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carb-oxy-late.

Project description:In the title mol-ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16?(8) and 23.1?(1)°, respectively, with the thia-zole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C-H?O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H?N inter-actions to form chains of rings along [010]. In addition, weak C-H??(arene) inter-actions link the chains into layers parallel to (001) and ?-? inter-actions with a centroid-centroid distance of 3.836?(10)?Å connect these layers into a three-dimensional network.

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N-[4-Acetyl-5-(4-fluoro-phen-yl)-4,5-di-hydro-1,3,4-thia-diazol-2-yl]acetamide.

Project description:The title mol-ecule, C12H12FN3O2S, shows a short intra-molecular S⋯O contact of 2.682 (18) Å. The dihedral angle between the thia-diazole ring and the benzene ring is 86.82 (11)°. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds generate an R 2 (1)(6) graph-set motif between adjacent mol-ecules. Pairs of futher C-H⋯O hydrogen bonds form inversion dimers with R 2 (2)(8) ring motifs. These combine to generate a three-dimensional network and stack the mol-ecules along the b axis.

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(E)-4-Fluoro-2-[(4-hy-droxy-pheneth-yl)imino-meth-yl]phenol.

Project description:The title compound, C(15)H(14)FNO(2), has an E conformation about the C=N bond, which facilitates the formation of an intra-molecular O-H?N hydrogen bond. The F atom is disordered over two adjacent sites in a 0.65?(7):0.35?(7) ratio. The dihedral angle between the benzene ring planes is 14.2?(2)°. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, forming C(14) [010] chains.

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Crystal structure of 2-tert-butyl-1,3-thia-zolo[4,5-b]pyridine.

Project description:The title compound, C10H12N2S, does not contain any strong hydrogen-bond donors but two long C-H?N contacts are observed in the crystal structure, with the most linear inter-action linking mol-ecules along [010]. The ellipsoids of the tert-butyl group indicate large librational motion.

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Project description:In the title compound, C(14)H(8)ClN(3)S, the dihedral angle between the approximately planar triple-fused ring system (r.m.s. deviation = 0.065?Å) and the pendant phenyl ring is 62.25?(5)°. In the crystal, mol-ecules are linked into infinite chains along the c-axis direction by C-H?N hydrogen bonds. Aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.7499?(8) and 3.5644?(8)?Å] and weak C-H?? inter-actions are also observed.

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Crystal structure of ethyl 4-(2,4-di-chloro-phen-yl)-2-methyl-4H-benzo[4,5]thia-zolo[3,2-a]pyrimidine-3-carboxyl-ate.

Project description:In the title compound, C20H16Cl2N2O2S, the pyrimidine ring has a screw-boat conformation. The attached di-chloro-phenyl ring is twisted at an angle of 89.29 (13)° with respect to the pyrimidine ring mean plane. The benzo-thia-zole group is approximately planar (r.m.s. deviation = 0.008 Å) and inclined to the pyrimidine ring mean plane by 3.04 (10)°. The carboxyl-ate group assumes an extended conformation with respect to the pyrimidine ring, which can be seen from the O=C-O-C torsion angle of 3.2 (4) °. In the crystal, mol-ecules are linked via C-H⋯O and C-H⋯N hydrogen bonds, forming slabs lying parallel to (100).

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Crystal structure of 1,5-diethyl-3',5'-di-phenyl-1,5-di-hydro-3'H-spiro-[pyra-zolo[3,4-d]pyrimidine-4,2'-[1,3,4]thia-diazole].

Project description:In the title compound, C22H22N6S, the pyrazolo-[3,4-d]pyrimidine rings system is almost planar, with the r.m.s. deviation for the fitted atoms being 0.011 Å. The two phenyl groups linked to the thia-diazole ring are nearly perpendicular to the fused-ring system as indicated by the dihedral angles of 86.93 (10) and 83.35 (11)°. However, the phenyl rings are almost coplanar with the thia-diazole ring (r.m.s. deviation = 0.015 Å), forming dihedral angles of 10.44 (11) and 10.06 (12)°. In the crystal, mol-ecules are connected into a supra-molecular layer in the ac plane via C-H⋯π inter-actions.

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Ethyl (Z)-2-(2-fluoro-benzyl-idene)-7-methyl-3-oxo-5-phenyl-3,5-dihydro-2H-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:The title compound, C(23)H(19)FN(2)O(3)S, a fused-pyrimidine derivative, displays dihedral angles between the thia-zole ring and the benzene ring and substituted benzene ring of 7.10?(14) and 3.48?(12)°, respectively. The dihydro-pyrimidine ring adopts a flattened boat conformation. The olefinic double bond is in a Z configuration.

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Crystal structure of 5,7-diphenyl-4,7-di-hydro-tetra-zolo[1,5-a]pyrimidine.

Project description:In the title mol-ecule, C16H13N5, the plane of the tetra-zole ring forms dihedral angles of 16.37 (7) and 76.59 (7)° with the two phenyl rings. The dihedral angle between the phenyl rings is 68.05 (6)°. The pyrimidine ring is in a flattened boat conformation. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers.

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