L-Histidinium dipicrate dihydrate.
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ABSTRACT:
SUBMITTER: Sethuram M
PROVIDER: S-EPMC3685097 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:The title compound, C(2)H(10)N(2) (2+)·2C(6)H(2)N(3)O(7) (-)·2H(2)O, crystallizes with a complete picrate anion and half an ethyl-enediammonium dication on a mirror plane, and two half-water mol-ecules (both on a mirror plane) in the asymmetric unit. The N atoms from separate half ethyl-enediammonium dications are in near proximity to a phenolate O atom and two o-NO(2) groups from the picrate anion, which, along with the water mol-ecule form N-H⋯O, O-H⋯O and weak intermolecular C-H⋯O hydrogen bonds that create cyclic patterns with graph-set descriptors R(2) (4)(8), R(4) (4)(12), and R(4) (4)(16). The crystal packing is strongly influenced by these inter-molecular inter-actions between symmetry-related water mol-ecules, the half ethyl-enediammonium dication and the picrate anion, forming a three-dimensional supermolecular structure.
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Project description:In the cation of the title compound, [Cd(CH(5)N(3)S)(2)(C(2)H(6)OS)(2)](C(6)H(2)N(3)O(7))(2)·2H(2)O, the Cd(II) atom is located on an inversion center. It is hexa-coordinated in an octahedral fashion by two thio-semicarbazide mol-ecules, which coordinate in a bidentate manner via the S and N atoms, and to the O atom of two dimethyl sufoxide (DMSO) mol-ecules. The charges are equilibrated by two picrate anions and the complex crystallizes as a dihydrate. In the crystal, these units are linked by a number of O-H?O and N-H?S hydrogen bonds and weak C-H?O inter-actions, forming a three-dimensional network.
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Project description:In the crystal structure of the title compound, C(23)H(31)N(3)O(2+)·2C(6)H(2)N(3)O(7) (-), {systematic name: 1-[3-(5H-dibenz[b,f]azepin-5-yl)prop-yl]-4-(2-hy-droxy-eth-yl)piperazine-1,4-diium bis-(2,4,6-trinitro-phrenolate)} the piperazine group in the opipramol dication is protonated at both N atoms. Each picrate anion inter-acts with the protonated N atom in the cation through a bifurcated N-H?O hydrogen bond, forming an R(2) (1)(6) ring motif. In the cation, the dihedral angle between the mean planes of the two benzene rings is 50.81?(8)?Å. Inter-molecular O-H?O and weak C-H?O hydrogen bonds, and weak ?-ring and ?-? stacking inter-actions dominate the crystal packing.
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Project description:In the dication of the title salt, C16H21ClN2O(2+)·2C6H2N3O7 (-) [systematic name: 2-{(4-chloro-phen-yl)[2-(di-methyl-aza-nium-yl)eth-oxy]meth-yl}pyridinium bis-(2,4,6-tri-nitro-phenolate), contains a carbinoxaminium dication and two picrate anions, which are held together through inter-molecular N-H?O hydrogen bonds. In the dication, the two aromatic rings form a dihedral angle of 80.1?(1)°. In the two independent picrate anions, the nitro groups are twisted from the benzene plane, the largest dihedral angle in each ion being 42.8?(1) and 81.1?(5)°. In the crystal, in addition to the classical N-H?O hydrogen bonds, weak C-H?O hydrogen bonds and ?-? inter-actions between the aromatic rings of the anions [centroid-centroid distances of 3.5768?(15) and 3.7436?(15)?Å] help to establish the packing.
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Project description:In the cinnarizinium dication of the title compound {systematic name: 1-diphenyl-methyl-4-[(2E)-3-phenyl-prop-2-en-1-yl]piperazine-1,4-diium bis-(2,4,6-trinitro-phenolate)}, C(26)H(30)N(2) (2+)·2C(6)H(2)N(3)O(7) (-), the piperazine group is protonated at both N atoms and adopts a slightly distorted chair conformation. Strong N-H⋯O(hy-droxy) cation-anion hydrogen bonds link the dication and two anions. In the cation, the (2E)-3-phenyl-prop-2-en-1-yl fragment is disordered over two positions in a ratio of 0.586 (4): 0.414 (4). Two nitro groups in one anion and three in the other one demonstrate rotational disorder. The crystal packing is stabilized by weak inter-molecular π-π [centroid-centroid distances = 3.844 (7), 3.677 (9), 3.825 (5), 3.634 (2) and 3.729 (7) Å], C-H⋯π and C-H⋯O inter-actions.
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Project description:In the tripodinium cation of the title compound {systematic name: 2-[(E)-1-(4-methyl-phen-yl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-yl]pyridinium bis-(2,4,6-trinitro-phenolate)}, C(19)H(24)N(2) (+)·2C(6)H(2)N(3)O(7) (-), the N atoms on both the pyrrolidine and pyridinium groups are protonated. The pyrrolidine group adopts a slightly distorted envelope configuration. Strong N-H⋯O cation-anion hydrogen bonds and weak inter-molecular N-H⋯O inter-actions link the dication and two anions. In both picrate anions, the nitro groups display rotational disorder over two orientations in a 0.605 (6):0.395 (6) ratio. The crystal packing also features weak inter-molecular π-π [centroid-centroid distance = 3.8036 (14) Å] and C-H⋯O inter-actions.
| S-EPMC3200727 | biostudies-literature
Project description:THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 2-methyl-4-(4-methyl-piperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis-(2,4,6-trinitro-phenolate)], C(17)H(22)N(4)S(2+)·2C(6)H(2)N(3)O(7) (-), consists of a diprotonated olanzapinium cation and two independent picrate anions. In the cation, the piperazine ring adopts a distorted chair conformation and contains a positively charged N atom with quaternary character and the N atom in the seven-membered 1,5-diazepine ring, which adopts a boat configuration, is also protonated. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 58.8 (1)°. In one of the picrate anions, a nitro group is disordered over two sets of sites in a 0.748 (5):0.252 (5) ratio, and the benzene ring has a flat envelope conformation with the O(-) C atom displaced from the mean plane of the other five C atoms [maximum deviation 0.0151 (14) Å] by 0.1449 (14) Å. In the crystal, N-H⋯O hydrogen bonds and weak inter-molecular C-H⋯S and C-H⋯O inter-actions link the components, forming a three-dimensional network.
| S-EPMC3569766 | biostudies-literature
Project description:There are two cation-dianion pairs in the asymmetric unit of the title compound, C(21)H(27)ClN(2)O(3) (2+)·2C(6)H(2)N(3)O(7) (-) {systematic name: 1-[2-(carb-oxy-meth-oxy)eth-yl]-4-[(R)-(4-chloro-phen-yl)phenyl-meth-yl]piperazine-1,4-diium bis-(2,4,6-trinitro-phenol-ate)}. The piperazine group in the levocetirizinium cation is protonated at both N atoms. The acetyl end groups form R(2) (2)(8) hydrogen-bonded motifs with adjacent cations. Each picrate anion inter-acts with the proponated N atom in the cation through a bifurcated N-H?O hydrogen bond, forming R(1) (2)(6) ring motifs. Strong and weak inter-molecular N-H?O and strong O-H?O hydrogen bonds, and weak ?-ring and ?-? stacking inter-actions [centroid-centroid distance = 3.7419?(14)?Å] dominate the crystal packing, creating a three-dimensional supra-molecular structure.
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Project description:IN THE CRYSTAL STRUCTURE OF IMATINIBIUM DIPICRATE [SYSTEMATIC NAME: 1-methyl-4-(4-{4-methyl-3-[4-(3-pyrid-yl)pyrimidin-2-yl-amino]-anilinocarbon-yl}benz-yl)piperazine-1,4-diium dipicrate], C(29)H(33)N(7)O(2+)·2C(6)H(2)N(3)O(7) (-), the imatinibium cation is proton-ated at both of the pyrimidine N atoms. Each of the two picrate anions inter-acts with the diprotonated cation through bifurcated N-H?O hydrogen bonds forming R(1) (2)(6) ring motifs. Also, an R(2) (2)(24) graph set is formed between the benzamidium -NH- group and the 4-pyridyl N atom inter-acting through N-H?N hydrogen-bond inter-actions. Additional weak C-H?Cg ?-ring and ?-? inter-molecular inter-actions are observed which also influence crystal packing.
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