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1,3-Dimethyl-5-methyl-sulfonyl-1H-pyrazolo-[4,3-e][1,2,4]triazine.

ABSTRACT: In the title compound, C(7)H(9)N(5)O(2)S, the pyrazolo-[4,3-e][1,2,4]triazine fused-ring system is essentially planar [maximum deviation = 0.0420?(3)?Å]. In the crystal, mol-ecules related by twofold axes are linked into a mol-ecular net via inter-molecular C-H?O and C-H?N hydrogen bonds. ?-? inter-actions are observed between the triazine and pyrazole rings of mol-ecules related by the the twofold axis and inversion symmetry with centroid-centroid distances of 3.778?(3) and 3.416?(3)?Å, respectively.

PROVIDER: S-EPMC3011395 | BioStudies |

REPOSITORIES: biostudies

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1-(4-Bromo-phenyl-sulfin-yl)-2-methyl-naphtho-[2,1-b]furan.

Project description:In the title compound, C(19)H(13)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 83.75?(4)° with the mean plane of the naphtho-furan fragment [r.m.s. deviation = 0.024?(2)?Å]. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers. These dimers are connected by weak ?-? inter-actions between the central naphtho-furan benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.483?(2)?Å, inter-planar distance = 3.416?(2)?Å and slippage = 0.680?(2)?Å].

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2,6-Bis(bromo-meth-yl)pyridine.

Project description:In the title mol-ecule, C7H7Br2N, the C-Br vectors of the bromo-methyl groups extend to opposite sides of the pyridine ring and are oriented nearly perpendicular to its plane. In the crystal, the mol-ecules related by a c-glide-plane operation are arranged into stacks along the c axis, with centroid-centroid distances between neighboring aromatic rings of 3.778?(2)?Å. A short Br?Br contact of 3.6025?(11)?Å is observed within a pair of inversion-related mol-ecules.

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Project description:In the title compound, C10H5BrO3, a brominated 3-formyl-chromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0420?Å), with the largest deviation from its mean plane [0.109?(2)?Å] being found for the ring-bound carbonyl O atom. In the crystal, mol-ecules are linked through halogen bonds [Br?O = 3.191?(2)?Å, C-Br?O = 167.32?(10)° and C=O?Br = 168.4?(2)°] along [101]. Mol-ecules are assembled into layers parallel to (101) via ?-? stacking inter-actions along the b axis [shortest centroid-centroid distance between the pyran and benzene rings = 3.495?(2)?Å].

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2-n-Butyl-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

Project description:The crystal packing of the title compound, C(11)H(13)NO(3)S, exhibits weak inter-molecular C-H?O hydrogen bonding, which links mol-ecules related by translation along the b axis into chains, and ?-? inter-actions [centroid-centroid distance of 3.778?(2)?Å between benzene rings].

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Project description:The title compound, C(28)H(27)N(5)O, was synthesized using palladium cross-coupling amination of 3-bromo-5,6-diphenyl-1,2,4-triazine with 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline. The oxazoline ring is almost planar, with a maximum atomic deviation of 0.023?(5)?Å. The phenyl rings make dihedral angles of 29.0?(1) and 54.6?(1)° with the triazine ring while the benzene ring makes a dihedral angle of 0.6?(1)° with the oxazoline ring. The conformation of the mol-ecule is influenced by strong intra-molecular N-H?N and weak C-H?N hydrogen bonds. In the crystal, screw-axis related mol-ecules are linked into supra-molecular chains by inter-molecular C-H?O hydrogen bonds. ?-? stacking is observed between the oxazoline and triazine rings of adjacent mol-ecules, with a centroid-centroid distance of 3.749?(2)?Å.

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Project description:In the title compound, (C8H12N)2[Co(H2P2O7)2(H2O)2], the Co(2+) ion lies on a crystallographic inversion centre and adopts a slightly distorted octa-hedral CoO6 coordination geometry arising from two chelating diphosphate [H2P2O7](2-) ligands and two trans water mol-ecules. In the crystal, the components are linked by O-H?O, N-H?O and C-H?O hydrogen bonds and weak aromatic ?-? stacking [shortest centroid-centroid separation = 3.778?(2)?Å] inter-actions. (001) layers of alternating organic cations and complex inorganic anions are apparent.

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6-Chloro-3-(3-methyl-phen-yl)-1,2,4-triazolo[4,3-b]pyridazine.

Project description:The title compound, C(12)H(9)ClN(4), was prepared from dichloro-pyridazine and tolyl-tetra-zole in a nucleophilic biaryl coupling followed by thermal ring transformation. The mol-ecule is essentially planar (r.m.s. deviation for all non-H atoms = 0.036?Å) and an intra-molecular C-H?N hydrogen bond occurs. In the crystal, the mol-ecules form dimers connected via ?-? inter-actions [centroid-centroid distance = 3.699?(2)?Å], which are further connected to neighbouring mol-ecules via C-H-N bonds. The bond lengths in the pyridazine ring system indicate a strong localization of the double bonds and there is a weak C-Cl bond [1.732?(3)?Å].

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2,2'-{[4,6-Bis(octyl-amino)-1,3,5-triazin-2-yl]aza-nedi-yl}diethanol.

Project description:In the title compound, C(23)H(46)N(6)O(2), the two hy-droxy groups are located on opposite sides of the triazine ring. One of the hy-droxy groups links with the triazine N atom via an intra-molecular O-H?N hydrogen bond. Inter-molecular O-H?N and N-H?O hydrogen bonding is observed in the crystal structure. ?-? stacking is also observed between parallel triazine rings of adjacent mol-ecules, the centroid-centroid distance being 3.5944?(14)?Å.

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1-(2-Chloro-benz-yl)-3-methyl-2,6-diphenyl-piperidine.

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