ABSTRACT: The asymmetric unit of the title co-crystalline 1:2 adduct, C(12)H(12)N(2)O(2)·2C(6)H(3)N(3)O(6), contains two independent mol-ecules of bis-(4-amino-phen-yl) sulfone (the drug Dapsone) and four mol-ecules of 1,3,5-trinitro-benzene and is extended into a two-dimensional hydrogen-bonded network structure through amino N-H?O hydrogen-bonding associations with nitro O-atom acceptors. In the two independent Dapsone mol-ecules, the inter-ring dihedral anges are 69.6?(3) and 63.63?(9)°. Aromatic ?-? inter-actions are also found between one of the Dapsone aromatic rings and a trinitro-benzene ring [minimum ring centroid separation = 3.596?(3)?Å]. A 4-amino-phenyl ring moiety of one of the Dapsone mol-ecules and two nitro groups of a trinitro-benzene are disordered in a 50:50 ratio.
Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46?(5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78?(16)° for the first ortho, 28.4?(4) and 17.4?(4)° for the second (disordered) ortho and 3.58?(16)° for the para nitro group. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229?Å) and forms dihedral angles of 7.37?(14)° with the chloro-substituted benzene ring and 69.85?(6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a three-dimensional network.
Project description:In the title mol-ecule, C(14)H(11)BrClNO(2), the dihedral angle between the mean planes of the bromo-substitued benzene and the chloro-substituted benzene rings is 1.8?(4) °. The nitro group is twisted by 15.8?(6)° from the mean plane of the benzene ring to which it is attached. The crystal packing is influenced by weak inter-molecular C-H?O inter-actions and weak ?-? stacking inter-actions [centroid-centroid distances = 3.903?(2), 3.596?(2) and 3.903?(2)?Å].
Project description:The structure of the title mol-ecule, C16H19N5O7, is mainly determined by the steric effect of a bulky 2,4,6-trinitro-phenyl group attached to the N atom of a pyrrolidine ring. Both pyrrolidine rings adopt an envelope conformation, with one of the methylene C atoms as the flap in each case, and the N-C-C-N torsion angle along the bond connecting the two pyrrolidine rings is -174.9?(2)°. The benzene ring of the 2,3,5-trinitro-phenyl substituent is deformed and the r.m.s. deviation of its six atoms from the best plane is 0.026?Å. The N atoms of the two nitro groups in the ortho positions deviate from the best plane of the benzene ring by -0.033?(5) and 0.385?(5)?Å. These groups, as well as the pyrrolidine ring, are twisted relative to the aromatic ring in the same direction, their best planes forming dihedral angles of 30.2?(2), 64.8?(1) and 46.6?(2)°, respectively, with the ring. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, there is a short [O?C = 3.019?(4)?Å] contact between a nitro O atom and a C atom of the benzene ring bearing the nitro group and a C-H?O inter-action between a methyl H atom and another nitro O atom.
Project description:The asymmetric unit of the title compound, C(11)H(12)N(2)O(4), contains 12 crystallographically independent mol-ecules, labelled A to L. The nitro and carboxyl groups are twisted slightly out of the plane of the attached benzene ring in all independent mol-ecules except mol-ecules G and D. The nitro group is coplanar with the benzene ring in mol-ecule G and the carboxyl group is coplanar with the benzene ring in mol-ecule D. The orientation of the butyl group with respect to the rest of the mol-ecule is different in some of the independent mol-ecules, with the C-C-C-C torsion angles varying from 104.2?(5) to 126.6?(7)°. In each independent mol-ecule, an intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal structure, the 12 independent mol-ecules exist as six pairs of O-H?O hydrogen-bonded R(2) (2)(8) dimers. In addition, C-H?O hydrogen bonds are observed.
Project description:The title compound, C(7)H(4)N(2)O(6)·C(12)H(12)N(2)O(2)S, is a 1:1 cocrystal of the drug dapsone with 3,5-dinitro-benzoic acid. The dihedral angle between the two aromatic rings of the dapsone mol-ecule is 75.4?(2)°, and the dihedral angles between these rings and that of the 3,5-dinitro-benzoic acid are 64.5?(2) and 68.4?(2)°. A strong inter-molecular carb-oxy-lic acid O-H?N(amine) hydrogen bond is found, together with inter-molecular amine N-H?O hydrogen-bonding associations with carboxyl, nitro and sulfone O-atom acceptors. In addition, weak ?-? inter-actions between one of the dapsone benzene rings and the 3,5-dinitro-benzoic acid ring [ring centroid separation = 3.774?(2)?Å] results in a two-dimensional network structure.
Project description:The title Schiff base compound, C(15)H(14)N(2)O(2), consists of two crystallographically independent mol-ecules, A and B. Mol-ecule A is almost planar, whereas mol-ecule B is slightly twisted, the dihedral angles between the benzimidazole group and the benzene rings being 2.65?(12) and 13.17?(15)°, respectively. The methyl group of mol-ecule B is disordered over two positions, with a refined site-occupancy ratio of 0.581?(7):0.419?(7). In each mol-ecule, intra-molecular O-H?N hydrogen bonds generate S(6) ring motifs. In the crystal structure, both types of mol-ecules are linked via inter-molecular bifurcated N-H?O hydrogen bonds into one-dimensional extended chains along  and form R(1) (2)(5) ring motifs. The crystal structure is further stabilized by inter-molecular C-H?? and ?-? inter-actions [centroid-centroid distances = 3.4758?(16)-3.596?(2)?Å].
Project description:The asymmetric unit of the title compound, C(11)H(14)N(2)O(4), comprises four crystallographically independent mol-ecules (A, B, C and D) with similar geometries. In each mol-ecule, the butyl-amino side chain is in an extended conformation, and the carboxyl and butyl-amino groups are almost coplanar with the attached benzene ring; the nitro group is slightly twisted away from the benzene ring. In the asymmetric unit, the benzene rings of mol-ecules A, B and C are stacked parallel to one another, with a centroid-centroid distance of 3.6197?(11) or 3.6569?(11)?Å, indicating ?-? inter-actions. An intra-molecular N-H?O hydrogen bond is observed in each independent mol-ecule. In addition to the ?-? inter-actions, the crystal packing is consolidated by inter-molecular O-H?O and C-H?O hydrogen bonds and C-H?? inter-actions. The crystal studied was a non-merohedral twin. The minor twin component refined to a value of 0.290?(1).
Project description:In the title biphenyl derivative, C12H9N3O4, the dihedral angle between the benzene rings is 52.84?(10)°. The nitro group attached to the benzene ring is inclined to the ring by 4.03?(2)°, while the nitro group attached to the amino-substituted benzene ring is inclined to the ring by 8.84?(2)°. In the crystal, mol-ecules are linked by two pairs of N-H?O hydrogen bonds, forming chains propagating along . Within the chains, these N-H?O hydrogen bonds result in the formation of R22(20) and R22(14) ring motifs. The latter ring motif is reinforced by a pair of C-H?O hydrogen bonds, enclosing R21(6) ring motifs. The chains are linked by a second C-H?O hydrogen bond, forming a three-dimensional supra-molecular structure.
Project description:The asymmetric unit of the title compound, C(16)H(13)NO(3), contains two independent mol-ecules related approximately by a pseudo-twofold rotation axis. The dihedral angle between the nitro-benzene and methyl-phenyl rings is 42.18?(6)° in one mol-ecule and 12.97?(6)° in the other. In both mol-ecules, the nitro group is slightly twisted away from the attached benzene ring. In the crystal structure, the mol-ecules are stacked along the b axis and are linked via C-H?O and C-H?? inter-actions.
Project description:In the title compound, C25H20N2O5S, the phenyl ring makes dihedral angles of 89.88?(8) and 13.98?(8)°, respectively, with the indole ring system and the nitro-benzene ring. The dihedral angle between the indole ring system and the nitro-benzene ring is 88.48?(11)°. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O inter-action. In the crystal, ?-? inter-actions, with centroid-centroid distances of 3.6741?(18) and 3.8873?(17)?Å, link the mol-ecules into layers parallel to the ab plane.