5,6-Dimethylbenzo[d][1,3]oxatellurole
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ABSTRACT:
SUBMITTER: Ponzo S
PROVIDER: S-EPMC10842283 | biostudies-literature | 2024 Jan
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:In the title compound, alternatively called α-hy-droxy-γ-alkyl-idenebutenolide, C12H16O3, two independent mol-ecules (A and B) crystallize in the asymmetric unit in each of which the 5,6-di-hydro-benzo ring has an envelope conformation. The torsion angle along the butadiene chain in the γ-alkyl-idenebutenolide core is -177.9 (2)° for mol-ecule A and 179.9 (2)° for mol-ecule B. In the crystal, O-H⋯O hydrogen bonds between hy-droxyl and carbonyl groups of adjacent independent mol-ecules form dimers with R (2) 2(10) loops.
| S-EPMC4120547 | biostudies-literature
Project description:The mol-ecular conformation of title compound, C12H11N3S, is almost planar [maximum deviation = 0.063 (2) Å]; an intra-molecular C-H⋯N hydrogen bond is noted. In the crystal, mol-ecules inter-act with each other via π-π stacking inter-actions between thia-zole rings [centroid-centroid distance = 3.7475 (9) Å] and methyl-H⋯π(C6) inter-actions, forming columns along the a axis.
| S-EPMC3914091 | biostudies-literature
Project description:In the crystal structure of the title salt, C7H12N2 (2+)·2NO3 (-), the nitrate ions are located in the vicinity of the protonated amine groups, accepting strong N-H⋯O hydrogen bonds. Each ammonium group is involved in a total of three such inter-actions with neighbouring nitrate ions, generating a three-dimensional network. In addition, there are π-π inter-actions between the aromatic rings of centrosymmetrically related di-ammonium moieties, with a centroid-centroid distance of 3.682 (1) Å.
| S-EPMC3998351 | biostudies-literature
Project description:The title compounds, C9H7NO3, (1), C10H7NO5, (2), and C14H9NO5, (3), are three potentially anti-convulsant compounds. Compounds (1) and (2) are isoindoline derivatives and (3) is an iso-quinoline derivative. Compounds (2) and (3) crystallize with two independent mol-ecules (A and B) in their asymmetric units. In all three cases, the isoindoline and benzoiso-quinoline moieties are planar [r.m.s. deviations are 0.021 Å for (1), 0.04 and 0.018 Å for (2), and 0.033 and 0.041 Å for (3)]. The substituents attached to the N atom are almost perpendicular to the mean planes of the heterocycles, with dihedral angles of 89.7 (3)° for the N-O-Cmeth-yl group in (1), 71.01 (4) and 80.00 (4)° for the N-O-C(=O)O-Cmeth-yl groups in (2), and 75.62 (14) and 74.13 (4)° for the same groups in (3). In the crystal of (1), there are unusual inter-molecular C=O⋯C contacts of 2.794 (1) and 2.873 (1) Å present in mol-ecules A and B, respectively. There are also C-H⋯O hydrogen bonds and π-π inter-actions [inter-centroid distance = 3.407 (3) Å] present, forming slabs lying parallel to (001). In the crystal of (2), the A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming slabs parallel to (10-1), which are in turn linked via a number of π-π inter-actions [the most significant centroid-centroid distances are 3.4202 (7) and 3.5445 (7) Å], forming a three-dimensional structure. In the crystal of (3), the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming a three-dimensional structure, which is consolidated by π-π inter-actions [the most significant inter-centroid distances are 3.575 (3) and 3.578 (3) Å].
| S-EPMC4257384 | biostudies-literature
Project description:The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-zole ring. They show that the benzene ring exhibits substanti-ally higher cyclic π-electron delocalization than the thia-zole ring. Comparison with other similar benzothia-zole fragments reveals a similar trend.
| S-EPMC3239078 | biostudies-literature
Project description:In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40 (9)° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0 (3) and 31.9 (3)°. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, forming chains running along [100].
| S-EPMC3914120 | biostudies-literature
Project description:In the title compound, C(20)H(22)N(2)S(2), the five-membered thia-zole ring of the 2-methyl-2,3-dihydro-1,3-benzothia-zole unit has an envelope conformation. The dihedral angle between the planar [maximum deviation of 0.014?(1)?Å for the S atom] benzothia-zole ring system and the benzene ring is 78.37?(12)°. Two intra-molecular C-H?S hydrogen bonds are observed, forming rings of graph-set motif S(6). In the crystal, the molecules are consolidated in pairs through N-H?N hydrogen bonds and are arranged parallel to the b axis.
| S-EPMC3414284 | biostudies-literature
Project description:In the anion of the title compound, NH4 (+)·C16H13O3 (-)·2H2O, the benzene rings are twisted with respect to each other by 73.56 (10)°. In the crystal, extensive N-H⋯O and O-H⋯O hydrogen bonds link the cations, anions and lattice water mol-ecules into a three dimensional supra-molecular structure.
| S-EPMC3684941 | biostudies-literature
Project description:In the title compound, C30H31N3O2S, the fused pyrrolidine ring bearing three substituents adopts an envelope conformation with the C atom bearing the benzoyl group as the flap. The other fused pyrrolidine ring adopts a twisted conformation about one of its C-C bonds. The dihedral angle between the isatin ring system and the methyl-thia-zole ring is 25.95 (8)°. An intra-molecular C-H⋯O inter-action closes an S(8) ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, generating C(11) chains propagating in [001].
| S-EPMC4011234 | biostudies-literature
Project description:In the title crystals, C8H5Br2N, which are isomorphous, the steric bulk of the methyl group causes neighboring mol-ecules to become mutually inclined. This prevents the formation of planar or nearly planar sheets, which were observed in the tri-chloro and tri-bromo analogs. Instead of CN/NC⋯Br contacts, tetra-meric Br⋯Br contacts are observed. These contacts form tetra-gonally puckered sheets parallel to (001). The CN/NC and methyl groups are grouped at the peaks and troughs. Both mol-ecules lie across crystallographic mirror planes; thus, the methyl H atoms are disordered over two sets of sites with equal occupancy. The title nitrile is a redetermination. The refinement converged at R[F2 > 2σ(F2)] = 0.020, whereas the original determination [Gleason & Britton, (1976 ▸). Cryst. Struct. Commun.5, 229-232] had R = 0.112.
| S-EPMC5730251 | biostudies-literature