ABSTRACT: In the title adamantyl derivative, C(21)H(27)N(3)OS, the terminal meth-oxy-ethyl unit is disordered over two orientations with a refined site-occupancy ratio of 0.846?(6):0.154?(6). The 1,2,4-triazole ring is statistically planar [r.m.s. deviation = 0.002?(2)?Å] and the phenyl substituent is almost perpendicular to its mean plane [dihedral angle = 83.57?(11)°]. No directional inter-molecular inter-actions were observed in the crystal structure.
Project description:In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent mol-ecules with slightly different conformations. In one mol-ecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63?(2):0.37?(2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3?(8) (major component) and 25.8?(13)° (minor component) in the disordered mol-ecule, whereas the corresponding angle is 51.53?(16)° in the other mol-ecule. In the crystal, mol-ecules are linked into a chain along the a axis by a weak C-H?N inter-action. Weak C-H?? inter-actions are also observed.
Project description:Two independent mol-ecules (A and B) comprises the asymmetric unit of the title ester, C(17)H(20)OS. The phenyl ring is inclined with respect to the thio-carboxyl group, forming dihedral angles of 58.95 (6) (in mol-ecule A) and 62.28 (6)° (in mol-ecule B). In each independent mol-ecule, one adamantyl methyl-ene C atom is nearly coplanar with the thio-carboxyl group. The major difference between mol-ecules A and B relates to the relationship between the S atom and the coplanar adamantyl methyl-ene C atom [C(a)-C(q)-C(c)-S torsion angles = 178.25 (8) and 6.81 (13)°, respectively; C(a) = adamantyl methyl-ene C atom, C(q) = quaternary C atom and C(c) = carbonyl C atom], whereby the S atom in mol-ecule A has an anti relationship with the methyl-ene C atom and in mol-ecule B, the S atom is syn. In the crystal, C-H⋯π inter-actions are formed leading to supra-molecular layers in the ac plane.
Project description:The title compound, C(25)H(35)N(5)S, has an approximately C-shaped conformation. The dihedral angle between the triazole and phenyl planes is 79.5?(2)°. The crystal structure consists of infinite chains parallel to the b axis, constructed by C-H?S hydrogen bonds between translation-related mol-ecules. Adjacent chains are linked via weak C-H?C inter-actions between the adamantyl and phenyl groups.
Project description:The title mol-ecule, C(29)H(35)N(5)S, displays a chair-shaped piperazine ring, as well as an approximately planar triazole ring (r.m.s. deviation = 0.001?Å) whose phenyl substituent is nearly perpendicular to the mean plane of the five-membered ring [dihedral angle = 88.9?(1)°]. The substituents on the piperazine ring occupy equatorial sites. In the crystal, the adamantyl cage is disordered over two sets of sites with a major component of 67.8?(5)%. Weak inter-molecular C-H?S hydrogen bonding is present in the crystal.
Project description:The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007?Å) with a dihedral angle of 86.90?(7)°. In the crystal, molecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers that enclose R 2 (2)(8) loops. The crystal packing is further stabilized by weak C-H?? inter-actions that link adjacent dimeric units into supra-molecular chains extending along the a-axis direction.
Project description:The title mol-ecule, C(18)H(19)N(3)O(3), lies on a mirror plane that bis-ects the adamantyl group. In the crystal, C-H?O and C-H?N inter-actions lead to supra-molecular chains along . These assemble into layers in the ab plane via ?-? inter-actions [centroid-centroid distance = 3.6548?(7)?Å] between the oxadiazole and benzene rings.
Project description:In title compound, C(27)H(36)O, all cyclo-hexane rings within the adamantyl groups adopt chair conformations. There are no obvious inter-molecular hydrogen bonds in the structure, so that van der Waals attractions stabilize the crystal.
Project description:The title mol-ecule, C(17)H(20)N(2)O, is a functionalized hydrazine with benzoyl and adamantyl substituents attached to the two hydrazine N atoms. In the crystal, mol-ecules are linked via N-H?N hydrogen bonds, forming chains propagating along the a-axis direction. There are also C-H?O, C-H?N and C-H?? inter-actions present within the chains.
Project description:In the title compound, C26H37N5S, the piperazine ring adopts a chair conformation with the exocyclic N-C bonds in pseudo-equatorial orientations. The piperazine ring (all atoms) subtends dihedral angles of 79.47?(9) and 73.07?(9)° with the triazole and benzene rings, respectively, resulting in an approximate U-shape for the mol-ecule. No significant inter-molecular inter-actions are observed in the crystal.
Project description:The title mol-ecule, C(15)H(21)N(3)S, exists as the thione tautomer in the solid state. The 1,2,4-triazole ring is almost planar (r.m.s. deviation = 0.004?Å) and the prop-2-en-1-yl chain is close to being perpendicular to this plane [C-N-C-C torsion angle = 77.1?(5)°]. In the crystal, centrosymmetric dimeric aggregates are formed by pairs of N-H?S hydrogen bonds as parts of eight-membered (?HNCS)(2) synthons. These are connected into layers parallel to (101) via C-H?? inter-actions, where the ?-system is the triazole ring. The investigated sample was a nonmerohedral twin; the refined domain ratio was 0.655?(4):0.345?(4).