inorganic compounds
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The title compound, lead trimanganese tris(orthophosphate), has been synthesized by hydrothermal methods. In this structure, only two O atoms are in general positions and all others atoms are in the special positions of the Imma space group. Indeed, the atoms in the Wyckoff positions are namely: Pb1 and P1 on 4e (mm2); Mn1 on 4b (2/m); Mn2 and P2 on 8g (2); O1 on 8h (m); O2 on 8i (m). The crystal structure can be viewed as a three-dimensional network of corner- and edge-sharing PO4 tetrahedra and MnO6 octahedra, building two types of chains running along the b axis. The first is an infinite linear chain, formed by alternating MnIIIO6 octahedra and PO4 tetrahedra which share one vertex. The second chain is built up from two adjacent edge-sharing octahedra (MnII2O10 dimers) whose ends are linked to two PO4 tetrahedra by a common edge. These chains are linked together by common vertices of polyhedra in such a way as to form porous layers parallel to (001). These sheets are bonded by the first linear chains, leading to the appearance of two types of tunnels, one propagating along the a axis and the other along b. The PbII ions are located within the intersections of the tunnels with eight neighbouring O atoms in form of a trigonal prism that is capped by two O atoms on one side. The three-dimensional framework of this structure is compared with similar phosphates such as Ag2Co3(HPO4)(PO4)2 and Ag2Ni3(HPO4)(PO4)2.
inorganic compounds
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The title compound, Sr2Mn3(HPO4)2(PO4)2, was synthesized under hydrothermal conditions. In the structure, one of two Mn atoms is located on an inversion centre, whereas all others atoms are located in general positions. The framework structure is built up from two types of MnO6 octahedra (one almost undistorted, one considerably distorted), one PO3OH and one PO4 tetrahedron. The centrosymmetric MnO6 octahedron is linked to two other MnO6 octahedra by edge-sharing, forming infinite zigzag chains parallel to [010]. The PO3OH and PO4 tetrahedra connect these chains through common vertices or edges, resulting in the formation of sheets parallel to (100). The Sr2+ cation is located in the interlayer space and is bonded to nine O atoms in form of a distorted polyhedron and enhances the cohesion of the layers. Additional stabilization is achieved by a strong interlayer O—HO hydrogen bond between the PO3OH and PO4 units. The structure of the title phosphate is isotypic to that of Pb2Mn3(HPO4)2(PO4)2.
inorganic compounds
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The title compound, strontium trimanganese tris(orthophosphate), was synthesized under hydrothermal conditions. Its structure is isotypic to that of the lead analogue PbMnII2MnIII(PO4)3. Two O atoms are in general positions, whereas all others atoms are in special positions. The Sr and one P atom exhibit mm2 symmetry, the MnII atom 2/m symmetry, the MnIII atom and the other P atom .2. symmetry and two O atoms are located on mirror planes. The three-dimensional network of the crystal structure is made up of two types of chains running parallel to [010]. One chain is linear and is composed of alternating MnIIIO6 octahedra and PO4 tetrahedra sharing vertices; the other chain has a zigzag arrangement and is built up from two edge-sharing MnIIO6 octahedra connected to PO4 tetrahedra by edges and vertices. The two types of chains are linked through PO4 tetrahedra, leading to the formation of channels parallel to [100] and [010] in which the SrII ions are located. They are surrounded by eight O atoms in the form of a slightly distorted bicapped trigonal prism.
inorganic compounds
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The title compound, barium trimanganese tris(orthophosphate), was synthesized hydrothermally. Its structure is isotypic with the lead and strontium analogues AMnII2MnIII(PO4)3 (A = Pb, Sr). Except for two O atoms on general positions, all atoms are located on special positions. The Ba and one P atom exhibit mm2 symmetry, the MnII atom 2/m symmetry, the MnIII atom and the other P atom .2. symmetry and two O atoms are located on mirror planes. The crystal structure contains two types of chains running parallel to [010]. One chain is linear and is composed of alternating MnIIIO6 octahedra and PO4 tetrahedra sharing vertices; the other chain has a zigzag arrangement and is built up from two edge-sharing MnIIO6 octahedra connected to PO4 tetrahedra by edges and vertices. The two types of chains are linked through PO4 tetrahedra into an open three-dimensional framework which contains channels parallel to [100] and [010] in which the BaII ions are located. The alkaline earth cation is surrounded by eight O atoms in the form of a slightly distorted bicapped trigonal prism.
inorganic compounds
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The title compound, Cd2V2O7, was obtained under hydrothermal conditions. Different from the known monoclinic form, the new polymorph of Cd2V2O7 has triclinic symmetry and is isotypic with Ca2V2O7. The building units of the crystal structure are two Cd2+ cations, with coordination numbers of six and seven, and two V atoms with a tetrahedral and a significantly distorted trigonal-pyramidal coordination environment, respectively. Two VO5 pyramids share an edge and each pyramid is connected to one VO4 tetrahedron via a corner atom, forming an isolated V4O148- anion. These anions are arranged in sheets parallel to (-211) and are linked through the Cd2+ cations into a three-dimensional framework structure.
organic compounds
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The benzimidazolone part of the title molecule, C10H8N2O, is almost planar [r.m.s. deviation = 0.014 (1) Å] and the NCH2CCH group forms a dihedral angle of 67.95 (6)° with its best plane. In the crystal, molecules form inversion dimers via pairs of N—HO hydrogen bonds. C—HO interactions connect the dimers, forming a two-dimensional polymeric network parallel to (100).
organic compounds
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In the title compound, C15H14N2O, the fused five- and six-membered ring system is essentially planar, the maximum deviation from the mean plane being 0.009 (1) Å. The benzimidazol-2(3H)-one residue is nearly perpendicular to the benzyl ring, forming a dihedral angle of 77.41 (6)°. In the crystal, inversion dimers are formed by pairs of N—HO hydrogen bonds; these dimers are linked by weak C—HO interactions into a two-dimensional array in the (102) plane.
organic compounds
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In the title compound, C19H21N3O5S·H2O, the central indazole system is essentially planar (r.m.s. deviation = 0.012 Å), while both the benzene ring and the mean plane defined by the non-H atoms of the ethyl propionic ester unit (r.m.s. deviation = 0.087 Å) are nearly perpendicular to the indazole plane, as indicated by the dihedral angles of 82.45 (8) and 75.62 (8)°, respectively. Consequently, the molecule adopts a U-shaped geometry. In the crystal, the water molecule, which is linked to the indazole system by a strong O—HN hydrogen bond, is also involved in two additional N—HO and O—HO interactions, which link the organic molecules into chains along the b-axis direction.
organic compounds
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The title compound, C17H24Cl4, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings and two three-membered rings from the reaction of β-himachalene with dichlorocarbene. The six-membered ring shows a chair conformation, whereas the seven-membered ring displays a boat conformation.
metal-organic compounds
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The self-assembly of an angular 2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole ligand (L) with silver nitrate (AgNO3) produced a new dinuclear silver(I) coordination complex, [Ag2(C12H8N4S)2(NO3)2]·4H2O, which crystallizes with two Ag atoms bridged by two L ligands. The Ag atom is surrounded by four N atoms of L and by one O from the nitrate anion defining a distorted square pyramid. The atoms comprising the dication are nearly coplanar, with an r.m.s. deviation of 0.1997 Å. Molecules are linked by C—HO and O—HO hydrogen bonds through nitrate anions and water molecules, forming a two-dimensional porous network. The overall structure involves stacking of Ag complex layers along the b axis. The cohesion in the three-dimensional architecture is ensured by OAg interactions.
organic compounds
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The benzimidazolone residue in the title molecule, C10H9N3O3, is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å for the C atom linked to the nitro group. This plane is nearly perpendicular to the 1-allyl chain as indicated by the C—N—C—C torsion angle of 90.9 (3)°. The fused-ring system makes a dihedral angle of 5.6 (3)° with the nitro group, leading to a synperiplanar conformation. In the crystal, zigzag supramolecular chains are formed along the a axis by N—HO hydrogen bonds.
metal-organic compounds
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The title organic-inorganic hybrid compound, {(C7H20N2)[BiCl5]}n, consists of distorted corner-joined [BiCl6] octahedra forming zigzag polymeric anionic chains parallel to [001], separated by columns of heptylenediammonium cations. The asymmetric unit contains two crystallographically independent bismuth metal atoms, one of which lies on an inversion centre and the other on a twofold axis. In the crystal, the polymeric chains and cations are linked by N—HCl hydrogen bonds, forming undulating layers parallel to (110).
organic compounds
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The title compound, C16H24Br2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus atlantica). The molecule contains fused six- and seven-membered rings, each linked to a three-membered ring. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation. The dihedral angle between the mean planes through the six- and seven-membered rings is 39.55 (12)°. The two three-membered rings, linked to the six- and seven-membered rings, are nearly perpendicular to the six-membered ring, making dihedral angles of 78.6 (2) and 80.5 (2)°, respectively. The absolute structure was established unambiguously from anomalous dispersion effects. In the crystal, each molecule is linked to its symmetry-equivalent partner by C—HO hydrogen bonds, forming zigzag chains parallel to [100].
organic compounds
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The title compound, C16H25Cl2N, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings linked to two three-membered rings. The six-membered ring shows a half-chair conformation, whereas the seven-membered ring displays a boat conformation. The dihedral angle between the mean planes through the six- and seven-membered rings is 59.8 (2)°. The two three-membered rings lie to one side and each is nearly perpendicular to the six-membered ring, forming dihedral angles of 83.2 (2) and 86.0 (2)°. The absolute structure was established unambiguously from anomalous dispersion effects. No specific intermolecular interactions are noted in the crystal structure.
organic compounds
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The molecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings are roughly perpendicular, as indicated by the dihedral angle of 82.44 (12)°. In the crystal, the molecule and its inversion-related symmetry-equivalent are linked to the acetic acid solvent molecule by non-classical O—HO and C—HO hydrogen bonds. Two half-occupied acetic acid solvent molecules are disordered at the same site and linked by a center of symmetry.
organic compounds
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In the title compound, C21H19N3O5, the phthalimide and benzamidazole ring systems are linked by a propyl chain. The benzamidazole unit also carries an ethoxycarbonyl substituent. The phthalimido and benzimidazole ring systems are essentially planar, the maximum deviations from their mean planes being 0.008 (2) and 0.020 (2) Å, respectively. The two ring systems are almost orthogonal to one another, making a dihedral angle of 82.37 (8)°. In the crystal, C—HO hydrogen bonds and C—Hπ contacts stack the molecules along the b axis.
organic compounds
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The dihydroquinoxaline ring system of the title molecule, C19H17N3O3, is approximately planar [maximum deviation = 0.050 (2) Å], the dihedral angle between the planes through the two fused rings being 4.75 (8)°. The mean plane through the fused-ring system forms a dihedral angle of 30.72 (5)° with the attached phenyl ring. The molecular conformation is enforced by C—HO hydrogen bonds. In the crystal, molecules are linked by weak C—HO hydrogen bonds, forming a three-dimensional network.
organic compounds
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The title compound, C17H24Br2Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule contains fused six-, seven- and two three-membered rings. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a boat conformation. The absolute structure was unambiguously established from anomalous dispersion effects. The crystal packing exhibits no short intermolecular contacts.
organic compounds
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The title compound, C17H24Br2Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules. Each molecule is built up from fused six-, seven- and two three-membered rings. In both molecules, the six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. No specific intermolecular interactions are noted in the crystal packing.
organic compounds
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The title compound, C17H26Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from fused six- and seven-membered rings and two three-membered rings from the reaction of β-himachalene with dichlorocarbene. In both molecules, the six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. The absolute configuration was established from anomalous dispersion effects.
organic compounds
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The title compound, C16H24Br2O, was synthesized from the reaction of β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from Atlas cedar (Cedrus atlantica) essential oil, after reaction with dibromocarbene. The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from fused six-and seven-membered rings and two three-membered rings. In both molecules, the six-membered ring has an envelope conformation with the flap provided by the C atom of the epoxy ring, whereas the seven-membered ring displays a chair conformation. The crystal packing is governed only by van der Waals interactions. The absolute configuration was established from anomalous dispersion effects.
organic compounds
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The title compound, C17H26Br2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from fused six- and seven-membered rings and two appended three-membered rings. In both molecules, the six-membered ring has a screw boat conformation, whereas the seven-membered ring displays a boat conformation. No specific intermolecular interactions were discerned in the crystal packing.
organic compounds
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The 2-sulfanylidene-3,4-dihydroquinoxalin-2-yl ring system of the title solvate, C15H12N4OS·C3H7NO, is essentially planar, the maximum deviation from the mean plane being 0.024 (2) Å for the thione C atom. The mean plane through the fused-ring system is almost perpendicular to the terminal phenyl ring, as indicated by the dihedral angle of 70.05 (8)°. In the crystal, the main and solvent molecules are linked by N—HO hydrogen bonds, forming a layer parallel to (010).
organic compounds
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The title compound, C16H22Br2Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings and an appended three-membered ring. The six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a chair conformation. The dihedral angle between the two best plane through each ring is 59.5 (2)°. No specific intermolecular interactions were discerned in the crystal packing.
organic compounds
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The title compound, C16H28O, 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 the essential oil of the Atlas cedar (Cedrus atlantica). The molecule is built up from fused six- and seven-membered rings and an appended three-membered ring. The six-membered ring has twist-boat conformation, whereas the seven-membered ring displays a chair conformation. In the crystal, molecules are linked into chains propagating along the a-axis direction by O—HO hydrogen bonds.
organic compounds
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The fused five- and six-membered rings in the title compound, C17H16ClN3O3S·0.5H2O, are practically coplanar, with the maximum deviation from the mean plane being 0.057 (3) Å for the C atom bound to the exocyclic N atom. The indazole system makes a dihedral angle of 66.18 (12)° with the plane through the benzene ring, and it is nearly perpendicular to the allyl group, as indicated by the N—N—C—C torsion angle of 79.2 (3)°. In the crystal, the water molecule, lying on a twofold axis, forms O—HN and accepts N—HO hydrogen bonds. Additional C—HO hydrogen bonds contribute to the formation of a chain along the b-axis direction.
organic compounds
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The indazole ring system [maximum deviation = 0.013 (2) Å] of the title compound, C15H15N3O3S, makes a dihedral angle of 50.11 (7)° with the benzene ring. In the crystal, cohesion is provided by C—HO and N—HN hydrogen bonds, which link the molecules into chains propagating along the b-axis direction.
organic compounds
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In the title compound, C10H8ClN3O2, the indazole ring system makes a dihedral angle of 7.9 (3)° with the plane through the nitro group. The allyl group is rotated out of the plane of the indazole ring system [N—N—C—C torsion angle = 104.28 (19)°]. In the crystal, molecules are linked by C—HO hydrogen bonds, forming zigzag chains propagating along the b-axis direction.
organic compounds
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In the title compound, C15H15N3O2S, the fused ring system is close to planar, the largest deviation from the mean plane being 0.030 (2) Å, and makes a dihedral angle of 48.84 (9)° with the benzene ring belonging to the methylbenzenesulfonamide moiety. In the crystal, molecules are connected through N—HN hydrogen bonds and weak C—HO contacts, forming a two-dimensional network parallel to (001).
organic compounds
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In the title compound, C17H17N3O3.0.5H2O, the indazole system makes a dihedral angle of 46.19 (8)° with the plane through the benzene ring and is nearly perpendicular to the allyl group, as indicated by the dihedral angle of 81.2 (3)°. In the crystal, the water molecule, disordered over two sites related by an inversion center, forms O—HN bridges between indazole N atoms of two sulfonamide molecules. It is also connected via N—HO interaction to the third sulfonamide molecule; however, due to the water molecule disorder, only every second molecule of sulfonamide participates in this interaction. This missing interaction results in a slight disorder of the sulfonamide S,O and N atoms which are split over two sites with half occupancy. With the help of C–HO hydrogen bonds, the molecules are further connected into a three-dimensional network.
organic compounds
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The asymmetric unit of the title compound, C10H9N3O2, contains two independent molecules linked by a C—HN hydrogen bond. Each molecule has a similar conformation, being built up from fused five- and six-membered rings, each linked to an ally and nitro group, respectively. The indazole ring system makes dihedral angles of 2.7 (2) and 2.2 (2)°, respectively, with the plane through the nitro group. The allyl group is nearly perpendicular to the indazole system, as indicated by the N—N—C—C torsion angles of −75.3 (2) and −82.2 (2)°, this being the most important difference between the conformations of the two molecules. In the crystal, molecules are linked by C—HO and π–π [inter-centroid distance = 3.6225 (8) Å] interactions to form a three-dimensional network.
organic compounds
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In the title compound, C14H12ClN3O3S, the fused five- and six-membered rings are folded slightly along the common edge, forming a dihedral angle of 3.2 (1)°. The mean plane through the indazole system makes a dihedral angle of 30.75 (7)° with the distant benzene ring. In the crystal, N—HO hydrogen bonds link the molecules, forming a two-dimensional network parallel to (001).
organic compounds
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The pyrazolo[3,4-d]pyrimidine ring system of the title compound, C12H10N4S, is essentially planar [maximum deviation = 0.025 (1) Å for the C atom bearing the S atom] and almost perpendicular to the phenyl ring [dihedral angle = 71.42 (6)°]. In the crystal, molecules are linked via pairs of N—HN hydrogen bonds, forming inversion dimers.
organic compounds
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In the title compound, C14H13N3O3S, the fused ring system is almost planar, the largest deviation from the mean plane being 0.023 (2) Å, and makes a dihedral angle of 47.92 (10)° with the benzene ring of the benzenesulfonamide moiety. In the crystal, molecules are connected through N—HO hydrogen bonds and weak C—HO contacts, forming a two-dimensional network which is parallel to (010).
organic compounds
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The asymmetric unit of the title compound, C17H17N3O2S, contains two independent molecules linked by an N—HO hydrogen bond. The molecules show different conformations. In the first molecule, the fused five- and six-membered ring system is almost perpendicular to the plane through the atoms forming the allyl group, as indicated by the dihedral angle of 85.1 (4)°. The dihedral angle with the methylbenzenesulfonamide group is 78.8 (1)°. On the other hand, in the second molecule, the dihedral angles between the indazole plane and the allyl and methylbenzenesulfonamide groups are 80.3 (3) and 41.5 (1)°, respectively. In the crystal, molecules are further linked by N—HN and C—HO hydrogen bonds, forming a three-dimensional network.