inorganic compounds
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The poly-phosphate Li2Mn(PO3)4 was synthesized and its structure characterized from powder diffraction data by Averbuch-Pouchot & Durif [J. Appl. Cryst. (1972), 5, 307–308]. These authors showed that the structure of this phosphate is isotypic to that of Li2Cd(PO3)4, as confirmed by the present work. The structure is built from infinite zigzag polyphosphate chains, [(PO3)−]n, extending along [010]. These polyphosphate chains are connected by sharing vertices with MnO6 octahedra (site symmetry .m.) and Li2O7 polyhedra, which form also chains parallel to [010]. Adjacent chains are linked by common vertices of polyhedra in such a way as to form porous layers parallel to (100). The three-dimensional framework delimits empty channels extending along [010].
addenda and errata
inorganic compounds
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The structure of the title compound is characterized by the presence of two different anions, (PO4)3− and (P2O7)4− with an eclipsed conformation. The crystal structure consists of edge-sharing [NiO6] octahedra forming an [Ni3O14] chain running parallel to [001]. Adjacent chains are connected through edges and apices to PO4 and P2O7 groups in such a way as to build a three-dimensional host lattice. The resulting framework presents intersecting tunnels running along [010] and [101] in which the 11-coordinated potassium cation is located. The crystal structure of this new phosphate probably represents a new structural type.
organic compounds
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The asymmetric unit of the title organic–inorganic molecular salt, C6H18N22+·SiF62−, consists of one anion and one cation together with half of each of two cations and two anions located on inversion centres. The SiF62− octahedral anions are arranged to form sheets parallel to (011), which are linked into a three-dimensional network by the organic cations through N—HF hydrogen bonds.
metal-organic compounds
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In the title compound, [ZnCl2(C14H12N2)2], the ZnII atom exhibits a distorted tetrahedral coordination geometry involving two chloride anions and two N-atom donors from 1-benzyl-1H-benzimidazole ligands. In both ligands, the benzyl and benzimidazole rings are nearly perpendicular [dihedral angles = 81.7 (2) and 81.5 (2)°]. The two benzimidazole systems are essentially planar [maximum deviations = 0.015 (3) and 0.020 (2) Å] and form a dihedral angle of 78.09 (8)°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—HCl hydrogen bonds into chains parallel to the a axis.
organic compounds
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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, molecules are linked by C—HO interactions, forming chains running along [100].
organic compounds
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In the title compound, C15H16N4O3S, the six-membered heterocycle of the benzothiazine fragment exhibits a screw boat conformation. The dihedral angle between the planes through the triazole ring and the benzene ring fused to the 1,4-thiazine ring is 62.98 (11)°. The mean plane formed by the atoms belonging to the acetate group is nearly perpendicular to the triazole ring [dihedral angle = 74.65 (12)°]. In the crystal, molecules are linked by pairs of C—HO interactions, forming dimeric aggregates.
organic compounds
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In the title compound, C18H16N4OS, the six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, molecules are linked by C—HN and C—HO interactions, forming a three-dimensional network.
organic compounds
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The title compound, [NH3(CH2)4NH3]2+·SiF62−, is a hybrid built from an organic butane-1,4-diammonium dication linked to a hexafluorosilicate mineral anion. Both ions posses inversion symmetry. In the anion the Si atom is located on an inversion center, while in the cation the center of inversion is situated at the mid-point of the central —CH2—CH2— bond. The Si atom is surrounded by six F atoms, forming a slightly distorted SiF62− octahedron. These octahedra are linked to the organic cations through N—HF hydrogen bonds, forming a three-dimensional network.
organic compounds
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The asymmetric unit of the title compound, C15H14ClN3O2S, contains two independent molecules showing different conformations: in one molecule, the indazole ring system makes a dihedral angle of 51.5 (1)° with the benzene ring whereas in the other, the indazole unit is almost perpendicular to the benzene ring [dihedral angle 77.7 (1)°]. In the crystal, the molecules are linked by N—HN and N—HO hydrogen bonds, forming a set of four molecules linked in pairs about an inversion centre.
organic compounds
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In the title compound, C21H22ClN3O6S, the fused five- and six-membered ring rings are almost perpendicular to the planes through the atoms forming the acetyl and the propionic ester groups, as indicated by the dihedral angles of 80.3 (2) and 88.3 (7)°, respectively. The dihedral angle between the indazole system and the 4-methoxybenzenesulfonyl group is 13.76 (6)°. The carbonyl O atom is split over two positions in a 0.60 (5):0.40 (5) ratio. In the crystal, molecules are linked by C—HO and C—HN interactions into a three-dimensional network.
organic compounds
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The asymmetric unit of the title compound, C18H16N4OS, contains two independent molecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation in both molecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one molecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, molecules are linked by C—HN and C—HO hydrogen bonds into chains parallel to the a-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).
organic compounds
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The molecule of the title compound, C16H12N6O4, is built up from two fused five- and six-membered rings linked by an ethylene group. The dihedral angle between the planes through the indazole ring systems is 39.74 (5)°. The nitro groups are tilted by 7.2 (2) and 8.5 (2)° with respect to planes of the fused-ring systems. In the crystal, molecules are linked by C—HN and C—HO hydrogen bonds into chains running parallel to the c axis.
organic compounds
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The molecule of the title compound, C9H9N3O2S, is built up from fused five- and six-membered rings connected to methylsulfanyl and nitro groups, respectively. The mean plane through the fused ring system is inclined slightly relative to the plane passing through the nitro group [dihedral angle = 3.6 (2)°]. In the crystal, molecules are linked by C—HO hydrogen bonds and π–π interactions between imidazole rings [inter-centroid distance = 3.667 (3) Å], forming a three-dimensional network.
organic compounds
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The title compound, C16H24Br2O, was synthesized by three steps from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from essential oil of the Atlas cedar cedrus atlantica. The asymmetric unit contains two independent molecules with almost identical conformations. Each molecule is built up from two fused six-membered rings, one having a chair conformation and the other a boat conformation, and an additional three-membered ring arising from the reaction of himachalene with dibromocarbene. In the crystal, there are no significant intermolecular interactions present. The absolute structure of the title compound was confirmed by resonance scattering.
organic compounds
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The title compound, C25H33BrN2O4, was synthesized from 9α-hydroxyparthenolide (9α-hydroxy-4,8-dimethyl-12-methylen-3,14-dioxa-tricyclo[9.3.0.02,4]tetradec-7-en-13-one), which was isolated from the chloroform extract of the aerial parts of Anvillea radiata. The molecule is built up from two fused five- and ten-membered rings with an additional epoxy ring system and a bromophenylpiperazine group as a substituent. The ten-membered ring adopts an approximate chair–chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring shows an envelope conformation with the C atom closest to the hydroxy group forming the flap. An intramolecular O—HN hydrogen bond stabilizes the molecular conformation. The crystal packing features C—HO hydrogen bonds, which link the molecules into zigzag chains running along the b-axis direction.
organic compounds
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The title compound, C25H34N2O5, was synthesized from 9α-hydroxyparthenolide (9α-hydroxy-4,8-dimethyl-12-methylen-3, 14-dioxa-tricyclo[9.3.0.02,4]tetradec-7-en-13-one), which in turn was isolated from the chloroform extract of the aerial parts of Anvillea radiata. The molecule comprises a ten-membered ring fused to a five-membered ring with an additional epoxy ring system fused to the ten-membered ring. The five-membered ring also carries a 4-hydroxyphenyl-piperazin-1-ylmethyl substituent. The ten-membered ring adopts an approximate chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring shows an envelope conformation with the C atom closest to the hydroxy group forming the flap. Two C atoms in the phenyl ring and the O atom of the hydroxyl group are disordered over two sites, with an occupancy ratio of 0.53 (5):0.47 (5). An intramolecular O—HN hydrogen-bond stabilizes the molecular conformation. In the crystal, C—HO hydrogen bonds link the molecules into zigzag chains running along the a-axis direction.
organic compounds
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The molecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to ethoxycarbonyl and 3-nitrophenyl groups. The benzothienopyran ring system is nearly planar (r.m.s deviation = 0.0392 Å) and forms a dihedral angle of 86.90 (6)° with the aromatic ring of the nitrobenzene group. In the crystal, molecules are linked by N—HO hydrogen bonds and by π–π interactions between the phenyl ring and the six-membered heterocyle [intercentroid distance = 3.5819 (8) Å], forming a three-dimensional network.
organic compounds
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The title compound, C15H26O2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the Atlas cedar (cedrus atlantica). The molecule is built up from a seven-membered ring to which a six- and a three-membered ring are fused. The seven- and six-membered rings each have a twist-boat conformation. In the crystal, O—HO hydrogen bonds link the molecules into zigzag chains running along the b-axis direction.
organic compounds
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The molecule of the title compound, C18H13NOS, is build up from two fused six-membered rings, with the heterocyclic component linked to a benzylidene group and to a prop-2-yn-1-yl chain. The six-membered heterocycle adopts a distorted screw-boat conformation. The prop-2-yn-1-yl chain is almost perpendicular to the mean plane through benzothiazine as indicated by the C-N-C-C torsion angle of 86.5 (2)°. The dihedral angle between the benzene rings is 47.53 (12)°. There are no specific intermolecular interactions in the crystal packing.
organic compounds
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The indazole ring system of the title compound, C19H21N3O3S, is almost planar (r.m.s. deviation = 0.0192 Å) and forms dihedral angles of 77.99 (15) and 83.9 (3)° with the benzene ring and allyl group, respectively. In the crystal, centrosymmetrically related molecules are connected by pairs of N—HO hydrogen bonds into dimers, which are further linked by C—HO hydrogen bonds, forming columns parallel to the b axis.
organic compounds
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In the title compound, C11H9NOS, the six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation. The benzene ring makes a dihedral angle of 79.4 (1)° with the mean plane through the prop-2-ynyl chain and the ring N atom. In the crystal, molecules are linked by C—HO interactions of the acetylenic C—H group towards the carbonyl O atom of a neighbouring molecule, forming zigzag chains running along the b-axis direction.
organic compounds
Open access
In the title compound, C19H20ClN3O3S, the benzene ring is inclined to the indazole ring system by 51.23 (8)°. In the crystal, molecules are linked by pairs of N—HO hydrogen bonds, forming inversion dimers which stack in columns parallel to [011]. The atoms in the allyl group are disordered over two sets of sites with an occupancy ratio of 0.624 (8):0.376 (8).
organic compounds
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The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113 Å) and forms dihedral angles of 32.22 (8) and 57.5 (3)° with the benzene ring and the mean plane through the 4-ethoxy group, respectively. In the crystal, molecules are connected by pairs of N—HO hydrogen bonds into inversion dimers, which are further linked by π–π interactions between the diazole rings [intercentroid distance = 3.4946 (11) Å], forming chains parallel to [101].
organic compounds
Open access
In the title compound, C19H19NOS, the six-membered heterocyclic ring of the benzothiazine fragment exhibits a screw boat conformation. The plane of the fused benzene ring makes a dihedral angle of 72.38 (12)° with that of the terminal phenyl ring, and is nearly perpendicular to the mean plane formed by the atoms through the n-butyl chain, as indicated by the dihedral angle of 88.1 (2)°. In the crystal, molecules are linked by C—HO interactions to form supramolecular chains along [110].
data reports
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In the title compound, C15H14ClN3O3S, the dihedral angle between the planes of the indazole ring system (r.m.s. deviation = 0.007 Å) and the benzene ring is 89.05 (7)°. The methoxy C atom deviates from its attached ring by 0.196 (3) Å. In the crystal, inversion dimers linked by pairs of N—HO hydrogen bonds generate R22(8) loops. The dimers are connected into [010] chains by C—HO interactions.
data reports
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In the title compound, C7H8N4S, the methyl C atom is displaced by 1.232 (7) Å from the mean plane of the pyrazolo[3,4-d]pyrimidine ring system (r.m.s. deviation = 0.007 Å). The N—N—C—Cm (m = methyl) torsion angle is −60.3 (6)°. In the crystal, molecules are linked by N—HS hydrogen bonds, generating [010] chains, which are reinforced by C—HN interactions. The chains are cross-linked by weak C—HS hydrogen bonds, generating (001) sheets.
data reports
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The title compound, C10H12ClNO2, is close to planar (r.m.s. deviation for the 14 non-H atoms = 0.053 Å). In the crystal, inversion dimers linked by pairs of N—HOc (c = carboxyl) hydrogen bonds generate R22(10) loops.
data reports
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In the title compound, C19H20ClN3O4S, the benzene ring is inclined to the indazole ring system (r.m.s. deviation = 0.014 Å) by 65.07 (8)°. The allyl and ethoxy groups are almost normal to the indazole ring, as indicated by the respective torsion angles [N—N—C—C = 111.6 (2) and C—C—O—C = −88.1 (2)°]. In the crystal, molecules are connected by N—HN hydrogen bonds, forming helical chains propagating along [010]. The chains are linked by C—HO hydrogen bonds, forming a three-dimensional network.