organic compounds
Open access
In the title compound, C11H11F3N2O, a urea derivative, the best plane through the pyrrole ring makes a dihedral angle of 9.69 (13)° with the benzene ring. The amino H atom is shielded, so that it is not involved in any hydrogen-bonding interactions.
organic compounds
Open access
The title molecule, C15H20O4, has an E conformation about its C=C bond and is almost planar (r.m.s. deviation of all non-H atoms = 0.04 Å). The crystal structurere features O—HO and C—HO hydrogen bonds.
organic compounds
Open access
The title compound, C12H14BrN3O, is built up from two fused six-membered rings and one six-membered ring linked through a spiro C atom. The hydropyrimidine ring has an envelope conformation and the cyclohexane ring is in a chair conformation. In the crystal, molecules are linked by N—HO and N—HN hydrogen bonds, forming a molecular tape along the b axis.
organic compounds
Open access
The title compound, C40H32N2, has crystallographic twofold rotation symmetry, with two C atoms lying on the axis. The dihedral angle between the two benzene rings of the 4-phenyl-2,6-dimethylphenyl group is 35.74 (17)°. The acenaphthene ring makes an angle of 76.93 (11)° with the benzene ring bonded to the N atom and an angle of 41.53 (13)° with the other benzene ring.
metal-organic compounds
Open access
In the title compound, [Zn(C7H4ClO2)2(C10H8N2)], the ZnII atom is coordinated by two O atoms from two 4-chlorobenzoate ligands and two N atoms from a chelating 2,2′-bipyridine (bpy) molecule in a distorted N2O2 tetrahedral geometry. The ZnII atom is located on a twofold rotation axis, which also passes through the mid-point of the central C—C bond of the bpy ligand. In the crystal, weak C—HO hydrogen bonds and π–π stacking interactions between the pyridine rings of the bpy ligands [centroid–centroid distance = 3.642 (3) Å] link the complex molecules into a two-dimensional supramolecular structure parallel to (100). An intramolecular C—HO hydrogen bond is also observed.
metal-organic compounds
Open access
The mononuclear NiII amide, [Ni(C12H21N2Si)2], has the NiII atom N,N′-chelated by the N-silylated anilinide ligands. The ligands are arranged cis to each other and obey the C2-symmetry operation. The two ends of the N—Si—N chelating unit exhibit different affinities for the metal atom: the Ni—Nanilinide bond length is 1.913 (3) Å and Ni—Namine is 2.187 (3) Å. The four-coordinate NiII ion demonstrates a distorted tetrahedral geometry.
organic compounds
Open access
The title compound, C21H26NO4+·Br−, also known as R-methylnaltrexone (MNTX) bromide, is a selective peripherally acting μ-opioid receptor antagonist with a oroxymorphone skeleton, synthesized by hydroxyl protection, N-methylation, deprotection and anion exchange of naltrexone. It comprises a five-ring system A/B/C/D/E. Rings C and E adopt distorted chair conformations, whereas ring D is in half-chair conformation. The C/E ring junctions are trans fused. The dihedral angle between rings D and E is 82.3 (1)°, while the dihedral angles between the planes of rings C and A, and rings D and E are respectively 81.7 (1), 75.9 (1) and 12.2 (1)°. In the crystal, molecules are linked by O—HBr hydrogen bonds.
organic compounds
Open access
The dihedral angle between the planes of the two aromatic rings of the title compound, C16H13N3S, is 56.7 (3)°. The crystal packing is stabilized by intermolecular N—HN hydrogen bonds, which link the molecules into chains along [11].
metal-organic compounds
Open access
The title complex, [Ag2(C25H22P2)2(C9H7N)2](CF3SO3)2·C9H7N, was prepared by the reaction of silver(I) trifluoromethanesulfonate with isoquinoline and bis(diphenylphosphanyl)methane (dppm). The dinuclear molecule is located about a center of inversion and the AgI atom is coordinated by two dppm P atoms and one isoquinoline N atom, forming an eight-membered metalla ring. In addition, in the asymmetric unit, there is a half-molecule of isoquinoline located about a center of inversion. Since this molecule does not possess this symmetry, for one position in the ring there is superposition of both a C atom of a C—H group and the isoquinoline N atom. In the structure, the Ag—P distances [2.4296 (9) and 2.4368 (9) Å] agree with the corresponding distances in related structures, while the Ag—N bond length [2.489 (3) Å] is slightly longer than that in related structures. On the other hand, the P—Ag—P angle [156.44 (3)°] is much larger than the corresponding angles in related structures. The trifluoromethanesulfonate anions do not coordinate to AgI atoms. As is usually found for these anions, the –CF3 group is disordered over two orientations [occupancies = 0.57 (12) and 0.43 (12)].
metal-organic compounds
Open access
In the title one-dimensional coordination polymer, [Mn(NCS)3(C10H16N3)]n, the MnII atom is coordinated by an N,N′-bidentate Schiff base and four thiocyanate ligands in a distorted octahedral N5S geometry. Bridging thiocyanate ligands interconnect adjacent [Mn(NCS)2(C10H16N3)] units, giving rise to helical chains extending along the b axis. The chains are further linked through N—HS hydrogen bonds, leading to a three-dimensional supramolecular network.
metal-organic compounds
Open access
In the asymmetric unit of the title compound, [Ag(C10H6N4)2(CF3CO2)], there two mononuclear but slightly different complex units. In each, two κ2N:N-chelating 5-(pyridin-2-yl)pyrazine-2-carbonitrile ligands surround the AgI atom, giving an N4O square-pyramidal coordination geometry with one trifluoroacetate O atom at the apex. The difference between the two lies in the Ag—N bond lengths: in one complex, three normal [range 2.272 (5)–2.552 (5) Å] and one long [2.706 (4) Å] and in the second, two normal [2.254 (5) and 2.290 (5) Å] and two long [2.647 (5) and 2.675 (5) Å] are present. Short intermolecular FF contacts [2.586 (4) Å] and weak π–π stacking interactions [minimum ring centroid separation 3.836 (5) Å] between pyridyl and pyrazinyl rings connect the complex units, forming columns which extend along the b-axis direction.
organic compounds
Open access
The supramolecular structure of the title compound, C9H11N3O3S2, is defined by two intermolecular hydrogen bonds. Pairs of N—HN hydrogen bonds link the molecules into centrosymmetric dimers and N—HO hydrogen bonds link the dimers into a tubular chain structure running parallel to the a axis.
organic compounds
Open access
The title compound, C14H15BrN2O2, an intermediate in drug discovery, was synthesized by the reaction of 5-bromopyridin-2-amine and 3,4-dimethoxybenzaldehyde. In the crystal, molecules are linked via pairs ofN—HN hydrogen bonds, leading to the formation of inversion dimers. A short contact occurs between the aryl H atom (ortho position from N) and the centroid of the benzene ring.
metal-organic compounds
Open access
In the title complex, {[Ni2(C14H4N2O8)(H2O)6]·2H2O}n, the two NiII atoms are located in different special positions (one on a twofold rotation axis and the second on a centre of symmetry) and have different distorted octahedral environments (one by two N atoms from a bipyridine unit, two O atoms from two water molecules and two O atoms from two carboxylate groups, and the second by four O atoms from four water molecules and two O atoms from two carboxylate groups). Thus, the environments of the NiII atoms may be denoted as NiN2O4 and NiO6. In the crystal, there exists an extensive network of classical O—HO hydrogen bonds.
organic compounds
Open access
The title compound, C20H16N6, is centrosymmetric with the mid-point of the N—N bond located on an inversion center. The imidazole ring is oriented at a dihedral angle of 28.03 (6)° with respect to the attached benzene ring. In the crystal, molecules are linked via C—HN interactions.
organic compounds
Open access
In the title compound, C16H11N3O, the dihedral angles between the 3-cyanobenzene and benzene planes and the 1H-pyrazol-5(4H)-one plane are 4.97 (9) and 9.91 (9)°, respectively.
organic compounds
Open access
The title compound [systematic name: 9-ethyl-13-hydroxy-14-methyl-2-(3,4,5-trimethoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-3,3a,5b,6,9,10,11,12,13,14,16a,16b-dodecahydro-1H-as-indaceno[3,2-d][1]oxacyclododecine-7,15(2H,5aH)-dione], C33H50O9, was obtained by hydrolysis of Spinosyn A. The fused cyclopentene ring adopts a twisted conformation, while the fused cyclohexene and cyclopentane rings are in envelope conformations with the same C atom at the flaps. In the crystal, molecules are linked by O—HO and C—HO hydrogen bonds into a layer parallel to the ab plane.
organic compounds
Open access
The title compound, C12H17N5O, was obtained by cyclocondensation of 2,4-diaminopyrimidine-5-carbonitrile with cycloheptanone. The tetrahydropyrimidine ring has a distorted boat conformation and the cycloheptane ring adopts a chair conformation. In the crystal, molecules are linked via N—HO and N—HN hydrogen bonds generating a three-dimensional network.
organic compounds
Open access
The asymmetric unit of the title compound, C9H12O4, consists of two crystallographically independent molecules with similar conformations: essentially planar [r.m.s deviations for C6O4 = 0.0057 and 0.0137 Å] except for the central methoxy-methyl group [C—C—O—C torsion angles = 83.3 (2) and 83.9 (2)°]. In the crystal, O—HO hydrogen bonds link the molecules, generating supramolecular chains along the b axis.The three-dimensional crystal structure is stabilized by C—HO and C—Hπ interactions.
organic compounds
Open access
In the title gem-dinitroazetidinium chloride salt, C3H6N3O4+·Cl−, the cations and anions lie on a mirror plane. The azetidine ring is virtually planar, with a mean deviation from the plane of 0.0569 Å. The dihedral angle between the two nitro groups is 90.00 (5)°. In the crystal, the ions are linked by N—HCl interactions, forming a chain along the c-axis direction, and C—HO interactions, forming a layer parallel to (010).