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2-(Adamantan-1-yl)-5-(4-nitro-phen-yl)-1,3,4-oxadiazole.

ABSTRACT: 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 [100]. These assemble into layers in the ab plane via ?-? inter-actions [centroid-centroid distance = 3.6548?(7)?Å] between the oxadiazole and benzene rings.

SUBMITTER: El-Emam AA

PROVIDER: S-EPMC3297863 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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2-(Adamantan-1-yl)-5-(4-nitro-phen-yl)-1,3,4-oxadiazole.

El-Emam Ali A AA Kadi Adnan A AA El-Brollosy Nasser R NR Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

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 [100]. These assemble into layers in the ab plane via π-π inter-actions [centroid-centroid distance = 3.6548 (7) Å] between the oxadiazole and benzene rings. ...[more]

PMID: 22412666

Similar Datasets

Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluoro-phen-yl)-1,3,4-oxa-diazole and 2-(adamantan-1-yl)-5-(4-chloro-phen-yl)-1,3,4-oxa-diazole.

Project description:The crystal structures of the title adamantane-oxa-diazole hybrid compounds, C18H19FN2O (I) and C18H19ClN2O (II), are built up from an adamantane unit and a halogenophenyl ring, [X = F (I), Cl (II)], in position 5 on the central 1,3,4-oxa-diazole unit. The mol-ecular structures are very similar, only the relative orientation of the halogenophenyl ring in comparison with the central five-membered ring differs slightly. In the crystals of both compounds, mol-ecules are linked by pairs of C-H⋯N hydrogen bonds, forming inversion dimers with R 2 2(12) ring motifs. In (I) the dimers are connected by C-H⋯F inter-actions, forming slabs lying parallel to the bc plane. In (II), the dimers are linked by C-H⋯π and offset π-π inter-actions [inter-planar distance = 3.4039 (9) Å], forming layers parallel to (10).

| S-EPMC6505599 | biostudies-literature

Crystal structure of 2-(adamantan-1-yl)-5-(4-bromo-phen-yl)-1,3,4-oxa-diazole.

Project description:In the title mol-ecule, C18H19BrN2O, the benzene ring is inclined to the oxa-diazole ring by 10.44 (8)°. In the crystal, C-H⋯π inter-actions link the mol-ecules in a head-to-tail fashion, forming chains extending along the c-axis direction. The chains are further connected by π-π stacking inter-actions, with centroid-centroid distances of 3.6385 (7) Å, forming layers parallel to the bc plane.

| S-EPMC4257436 | biostudies-literature

6-(Adamantan-1-yl)-3-(3-fluoro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The title mol-ecule, C(19)H(19)FN(4)S, displays C(s) mol-ecular symmetry, in which the crystallographic mirror plane bis-ects the adamantan-1-yl unit while the 3-fluoro-phenyl triazole ring is located on the mirror plane. The F atom of the 3-fluoro-phenyl ring is positionally disordered [occupancy ratio 0.9:0.1]. In the crystal, π-π inter-actions between the triazole and phenyl rings occur [centroid-centroid distance = 3.5849 (7) Å] and weak C-H⋯F inter-actions form a ribbon propagating in [010].

| S-EPMC3011398 | biostudies-literature

Diethyl {(4-methoxy-phen-yl)[5-(4-nitro-phen-yl)-1,3,4-thia-diazol-2-ylamino]meth-yl}phospho-nate.

Project description:The title compound, C(20)H(23)N(4)O(6)PS, was synthesized by the reaction of N-(4-methoxy-benzyl-idene)-5-(4-nitro-phen-yl)-1,3,4-thia-diazol-2-amine and diethyl phosphite. The thia-diazole and nitro-substituted phenyl rings in the mol-ecule are approximately coplanar, the dihedral angle being 5.3 (2)°. The dihedral angle formed by the mean plane through all non-H atoms of both the thia-diazole and the nitro-substituted phenyl ring with the plane of the meth-oxy-substituted phenyl ring is 48.9 (2)°. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N-H⋯O bonds involving amine H and phosphine oxide O atoms.

| S-EPMC2962010 | biostudies-literature

5-(4-Bromo-2-nitro-phen-yl)-1,3,4-thia-diazol-2-amine.

Project description:The title compound, C(8)H(5)BrN(4)O(2)S, was synthesized by the reaction of 4-bromo-2-nitro-benzoic acid with thio-semi-carbazide. The dihedral angle between the thia-diazole and benzene rings is 40.5 (2)°. In the crystal, the strongest N-H⋯N inter-molecular hydrogen bond, between the amine group and one thia-diazole N atom, forms centrosymmetric dimers. The other amine H atom extends the supra-molecular network, forming an N-H⋯N contact with the other thia-diazole N atom.

| S-EPMC3200604 | biostudies-literature

5-(2-Fluoro-4-nitro-phen-yl)-1,3,4-thia-diazole-2-amine.

Project description:The title compound, C(8)H(5)FN(4)O(2)S, was synthesized by the reaction of 2-fluoro-4-nitro-benzoic acid and thio-semicarbazide. The dihedral angle between the thia-diazole and benzene rings is 27.1 (2)°. In the crystal, inter-molecular N-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules.

| S-EPMC2969825 | biostudies-literature

2-(4-Fluoro-phen-yl)-3-[5-(4-nitro-phen-yl)-1,3,4-thia-diazol-2-yl]-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(17)H(11)FN(4)O(3)S(2), the five-membered thia-zolidinone and thia-diazole rings are almost planar, with r.m.s. deviations of 0.017 and 0.0019 Å, respectively. The 4-fluoro-phenyl ring is almost perpendicular to the thia-diazole ring, making a dihedral angle of 89.5 (3)°. The 4-nitro-phenyl ring is nearly coplanar with the thia-diazole ring, the dihedral angle being 7.9 (3)°. The crystal structure is stabilized by two inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3007081 | biostudies-literature

4-(Adamantan-1-yl)-2-(4-fluoro-phen-yl)quinoline.

Project description:In the mol-ecule of the title compound, C25H24FN, the dihedral angle between the best planes of the quinoline fragment (rings A and B) and the benzene ring (C) is 9.51 (4)°. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of weak C-H⋯F inter-actions. The mol-ecules are stacked into chains along the a axis by weak off-set π-π inter-actions between the A and C rings of translation-related mol-ecules with a centroid-centroid distance of 3.6440 (2) Å.

| S-EPMC3685039 | biostudies-literature

(Z)-1-(3-Nitro-phen-yl)-2-(4-nitro-phen-yl)ethene.

Project description:In the mol-ecule of the title compound, C(14)H(10)N(2)O(4), the dihedral angle formed by the benzene rings is 53.66 (5)°. In the crystal structure, mol-ecules are linked into chains parallel to the [01] direction by inter-molecular C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC2962112 | biostudies-literature

1-(Adamantan-1-yl)-3-(4-fluoro-phen-yl)thio-urea.

Project description:In the title mol-ecule, C(17)H(21)FN(2)S, the mean planes of the benzene ring and the thio-urea fragment form a dihedral angle of 61.93 (9)°. In the crystal, pairs of weak N-H⋯S inter-actions link the mol-ecules, forming inversion dimers.

| S-EPMC3344627 | biostudies-literature

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