The asymmetric unit of the title salt [systematic name: 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis(2,4,6-trinitrophenolate)], C17H22N4S2+·2C6H2N3O7−, 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 intermolecular C—H...S and C—H...O interactions link the components, forming a three-dimensional network.
The asymmetric unit of the title salt [systematic name: 1-benzhydryl-4-cinnamylpiperazine-1,4-diium bis(p-toluenesulfonate) dihydrate], C26H30N2 2+·2C7H7O3S−·2H2O, consists of a diprotonated cinnarizinium cation hydrogen bonded through two water molecules to two independent p-toluenesulfonate anions, one which is disordered over two sets of sites in a 0.793 (3):0.207 (3) ratio. In the cation, the piperazine ring adopts a chair configuration and contains two positively charged N atoms with quarternery character. The dihedral angle between the two benzene rings in the benzhydryl group is 71.8 (1)°. The benzene ring flanked opposite the piperazine ring is twisted by 75.9 (9) and 8.8 (3)° from these two benzene rings. In the crystal, the [N—H⋯Owater—H⋯O( S)]2 hydrogen-bonded asymmetric unit is connected by further O—H⋯O hydrogen bonds linking the components into chains along [100].
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In the triprolidinium cation of the title compound {systematic name: 2-[1-(4-methylphenyl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-1-yl]pyridin-1-ium bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate)–2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione–methanol–water (2/1/2/2)}, C19H24N2 2+·2C6HCl2O4 −·0.5C6H2Cl2O4·CH3OH·H2O, the N atoms on both the pyrrolidine and pyridine groups are protonated. The neutral chloranilic acid molecule is on an inversion symmetry element and its hydroxy H atoms are disordered over two positions with site-occupancy factors of 0.53 (6) and 0.47 (6). The methanol solvent molecule is disordered over two positions in a 0.836 (4):0.164 (4) ratio. In the crystal, N—H⋯O, O—H⋯O and C—H⋯O interactions link the components. The crystal structure also features π–π interactions between the benzene rings [centroid–centroid distances = 3.5674 (15), 3.5225 (15) and 3.6347 (15) Å].
In the triprolidinium cation of the title compound {systematic name: 2-[1-(4-methylphenyl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-1-yl]pyridin-1-ium bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate)–2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione–methanol–water (2/1/2/2)}, C19H24N22+·2C6HCl2O4−·0.5C6H2Cl2O4·CH3OH·H2O, the N atoms on both the pyrrolidine and pyridine groups are protonated. The neutral chloranilic acid molecule is on an inversion symmetry element and its hydroxy H atoms are disordered over two positions with site-occupancy factors of 0.53 (6) and 0.47 (6). The methanol solvent molecule is disordered over two positions in a 0.836 (4):0.164 (4) ratio. In the crystal, N—H...O, O—H...O and C—H...O interactions link the components. The crystal structure also features π–π interactions between the benzene rings [centroid–centroid distances = 3.5674 (15), 3.5225 (15) and 3.6347 (15) Å].
In the title compound, C15H15ClN2O2S, the 2-aminoacetamide N—C(=O)—C—N unit is approximately planar, with an r.m.s. deviation of 0.020 (4) Å. The central thiophene ring makes dihedral angles of 7.84 (11) and 88.11 (11)°, respectively, with the 2-aminoacetamide unit and the 2-chlorophenyl ring. An intramolecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by an N—H⋯O hydrogen bond and weak C—H⋯O interactions into a chain along the c axis. A C—H⋯π interaction is also present.
The title compound, C(17)H(19)F(2)N(2) (+)·C(7)H(5)O(3) (-)·C(7)H(6)O(3), is a co-crystal from 4-[bis-(4-fluoro-phen-yl)meth-yl]piperazin-1-ium, salicylate anion and salicylic acid in a 1:1:1 ratio. In addition to an intra-molecular O-H⋯O hydrogen bond, the crystal packing shows hydrogen bonds between the piperazinium cation and salicylate anion (N-H⋯O), as well as between the salicylic acid mol-ecule and anion (O-H⋯O), giving rise to a three-dimensional network.
In the title compound, C(19)H(20)F(2)N(2)O, the six-membered piperazine group adopts a slightly distorted chair conformation. The dihedral angle between the mean planes of the two benzene rings is 73.4 (6)°. The mean plane of the ethanone group is twisted from the mean planes of the two benzene rings by 66.7 (8) and 86.2 (6)°. In the crystal, C-H⋯O and C-H⋯F inter-actions link the molecules, forming a three-dimensional structure.
In the title compound, C(17)H(16)ClNO(2), the N=C-O-C-C fragment is planar within 0.029 (1) Å, and makes dihedral angles of 66.71 (8) and 59.61 (8)° with the planes of the chloro-phenyl and benzoyl rings, respectively. The carbonyl C=O bond is not coplanar with either of the aromatic rings; it makes angles of 42.5 and 23.5° with the normals to the ring planes. In the crystal, very weak C-H⋯O, C-H⋯Cl, C-H⋯π and π-π [inter-planar distance = 3.53 (1) Å] inter-actions are observed.
The title compound, C21H21ClP+Br−, is the bromide salt of a mixed aryl-alkyl phosphonium cation. C–P–C angles span a range of 107.20 (10)–111.18 (10)°. The non-H atoms of the 3-chloropropyl group adopt a staggered conformation [C–C–C–Cl torsion angle: −72.0 (3)°]. In the crystal, C—H⋯Br contacts connect the entities of the title compound into a double zigzag chain along b. These chains are linked into a supramolecular layer lying parallel to (10-1) by C—H⋯π interactions.
The molecular structure of the title compound, C18H16O3, exhibits a new R 2–C(COOMe)(OCH2CCH) group. The C—O—C—C torsion angle is 153.3 (1)°. The dihedral angles are 79.89 (5)° between phenyl/phenyl planes, and 73.13 (5) and 79.05 (8)° for the two COOMe/phenyl plane pairs.
The crystal structure of 1-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium dimaleate has been determined at 130(1) K in order to analyze the short intramolecular hydrogen bonds in maleate anions. The salt crystallizes in the orthorhombic Pbca space group with unit-cell parameters: a = 9.7143(3) Å, b = 18.2668(3) Å, c = 27.2219(8) Å. The two anions display different kinds of very short intramolecular hydrogen bonds (O···O distance is 2.4184(12) and 2.4414(13) Å). In one of the anions the hydrogen atom is located asymmetrically, much closer to one of the oxygen atoms than to the other, while in the other anion the hydrogen atom is almost in the middle between two oxygen atoms. These positions were confirmed by the analysis of the difference Fourier maps. The dication is protonated on both nitrogen atoms of piperazine ring (which is in quite regular chair conformation), and all three N–H groups of the cation are involved in short and linear hydrogen bonds with oxygen atoms of the anions, not involved in intramolecular hydrogen bonds. These hydrogen bonds connect cations and anions into ribbons expanding along b-axis. Much weaker C–H···F, C–H···O and C–H···π interactions take part, along with the electrostatic and van der Waals interactions, in the determination of the crystal packing.
In the title compound, C(16)H(10)Cl(2)F(3)N(3)S, the dihedral angle between the quinoline and thio-phene ring systems is 4.94 (10)°. The NH group of the hydrazone moiety does not form a hydrogen bond, due to a steric crowding. In the crystal, the thio-phene ring takes part in weak π-π stacking inter-actions with the pyridine ring [centroid-to-centroid separation = 3.7553 (19) Å and inter-planar angle = 5.48 (12)°] and the benzene ring [3.7927 (19) Å and 4.58 (12)°]. Together, these lead to [100] stacks of mol-ecules in an alternating head-to-tail arrangement, with two π-π stacking contacts between each adjacent pair.
IN THE TITLE COMPOUND (SYSTEMATIC NAME:(R)-dimeth-yl{2-[1-phenyl-1-(pyridin-2-yl)eth-oxy]eth-yl}aza-nium (R,R)-3-carb-oxy-2,3-dihy-droxy-propano-ate), C(17)H(23)N(2)O(+)·C(4)H(5)O(6) (-), the doxylaminium cation is protonated at the N atom. The tartrate monoanions are linked by short, almost linear O-H⋯O hydrogen bonds into chains extended along [100]. These chains are inter-linked by anion-pyridine O-H⋯N hydrogen bonds into a two-dimensional grid structure. WeakC-H⋯O inter-actions also play a role in the crystal packing. An intra-molecular hy-droxy-carboxyl-ate O-H⋯O hydrogen bond influences the conformation of the anion: the hydrogen-bonded fragment is almost planar, the maximum deviation from the mean plane being 0.059 (14) Å. In the cation, the aromatic rings are almost perpendicular [dihedral angle = 84.94 (8)°] and the conformation of the O-C-C-N chain is gauche(-), the dihedral angle is -76.6 (2)°. The absolute configuration was assigned on the basis of known chirality of the parent compound.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In the title molecule, C17H18F2N2, the dihedral angle between the benzene rings is 73.40 (3)degrees. The piperazine ring is close to an ideal chair conformation and the N-H hydrogen is in an equatorial position. In the crystal, molecules are linked via weak C-H center dot center dot center dot F hydrogen bonds.
The structure of the title compound {systematic name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N, N-dimethyl-2,2-diphenylbutanamide monohydrate}, C29H33ClN2O2 center dot H2O,has been redetermined at 170 (2) K. The redetermination is of significantly higher precision than the previous structure determination at room temperature and includes the H-atom coordinates that were not included in the previous report [Germain et al. (1977). Acta Cryst. B33, 942-944]. It consists of a piperidin-1-yl ring in a distorted chair conformation, with the N,N-dimethyl-alpha,alpha-diphenylbutyramide and the 4-chlorophenyl and hydroxy groups bonded in para positions and an external water molecule within the asymmetric unit. The dihedral angles between the mean plane of the piperidine ring and the 4-chlorophenyl and two benzene rings are 83.4 (5), 76.4 (2) and 85.9 (2)degrees, respectively. The two benzene rings are inclined to one another by 50.8 (6)degrees. In the crystal, molecules are linked by O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds and weak C-H center dot center dot center dot O intermolecular interactions, forming an infinite two-dimensional network along [110].
The title compound, C17H20F2N22+center dot 2C(2)Cl(3)O(2)(-)center dot 0.4H(2)O, has twofold protonated N atoms. The trichloroacetate anions each show one disordered Cl atom with site occupation factors of 0.945 (7):0.055 (7) 0.945 (8):0.055 (8). In the crystal, N-H center dot center dot center dot O, O(water)-H center dot center dot center dot O and O(water)-H center dot center dot center dot F interactions connect the components into a three-dimensional network.
In the mol-ecule of deferasirox dimethyl-formamide solvate, C(21)H(15)N(3)O(4)·C(3)H(7)NO, the central 1,2,4-triazole ring is tilted with respect to the benzoic acid and one of the 2-hy-droxy-phenyl units but coplanar with the other 2-hy-droxy-phenyl group, as indicated by the dihedral angles of 33.69 (9), 72.57 (8) and 5.18 (9)°, respectively. Intra-molecular O-H⋯N hydrogen bonds generate an S(6) ring motif. In the crystal, deferasirox mol-ecules are linked by O-H⋯N hydrogen bonds and weak C-H⋯O inter-actions into chains along the c axis. The dimethyl-formamide solvent mol-ecules are located between the deferasirox chains and are linked to the deferasirox mol-ecules by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions.