N,N-Dicyclo-hexyl-3,5-dinitro-benzamide.

In the title compound, C(19)H(25)N(3)O(5), the benzene ring is not coplanar with the amide group [dihedral angle = 61.90 (5)°]. The cyclo-hexyl rings are in chair conformations. There is a strong inter-molecular inter-action between the C=O group of the amide group and the nitro group of an adjoining mol-ecule, with a short O⋯N distance of 2.7862 (17) Å. In the crystal, C-H⋯O inter-actions occur along the [100] direction.

4-(Naphthalene-2-carboxamido)-pyridin-1-ium thio-cyanate-N-(pyridin-4-yl)naphthalene-2-carboxamide (1/1).

The asymmetric unit of the title compound, C(16)H(13)N(2)O(+)·NCS(-)·C(16)H(12)N(2)O, contains two N-(pyridin-4-yl)naphthalene-2-carboxamide mol-ecules, both are partially protonated in the pyridine moiety, i.e. the H atom attached to the pyridine N atom is partially occupied with an occupancy factor of 0.61 (3) and 0.39 (3), respectively. In the crystal, protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide mol-ecules are linked by N-H⋯N hydrogen bonding; the thio-cyanate counter-ion links with both protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide mol-ecules via N-H⋯S and N-H⋯N hydrogen bonding. The dihedral angles between the pyridine ring and naphthalene ring systems are 11.33 (6) and 9.51 (6)°, respectively. π-π stacking is observed in the crystal structure, the shortest centroid-centroid distance being 3.5929 (8) Å. The crystal structure was determined from a nonmerohedral twin {ratio of the twin components = 0.357 (1):0.643 (1) and twin law [-100 0-10 -101]}.

N,N-Dicyclo-hexyl-4-nitro-benzamide.

The title compound, C(19)H(26)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit which differ in the twist of the phenyl rings with respect to the plane of the amide group [the C-C-C-O torsion angles are 121.5 (3) and -119.6 (3)° in the two mol-ecules. Both cyclo-hexane rings adopt chair conformations. In the crystal, weak C-H⋯O inter-actions occur. The crystal studied was a non-merohedral twin with a minor component of 4.8 (1)%.

Dicyclo-hexyl-ammonium 3,5-dinitro-benzoate.

The asymmetric unit of the title salt, C(12)H(24)N(+)·C(7)H(3)N(2)O(6) (-), contains two cations and two anions. In the crystal, the cations and anions are connected by N-H⋯O hydrogen bonds, forming a 12-membered ring with an R(4) (4)(12) graph-set motif. The center of this 12-membered ring coincides with an inversion centre. π-π stacking is observed between parallel benzene rings [centroid-centriod distance = 3.771 (2) Å].

N,N-Dicyclo-hexyl-cyclo-hexa-ne-carboxamide.

In the title compound, C(19)H(33)NO, all three cyclo-hexane rings adopt chair conformations. The crystal packing features weak C-H⋯O inter-actions, forming a supra-molecular chain along the c axis.

1-(Adamantan-1-ylcarbon-yl)-3-(2,6-difluoro-4-hy-droxy-phen-yl)thio-urea.

In the title mol-ecule, C(18)H(20)F(2)N(2)O(2)S, the 2,6-difluoro-4-hy-droxy-phenyl ring and the carbonyl-thio-urea group are each essentially planar, with maximum deviations of atoms from their mean planes of 0.0113 (14) and 0.1017 (15) Å, respectively; the dihedral angle between these two planes is 71.03 (6)°. An intra-molecular N-H⋯O hydrogen bond occurs. In the crystal, N-H⋯O and O-H⋯S hydrogen bonds connect the mol-ecules into chains running diagonally across the bc plane. C-H⋯S and C-H⋯F contacts are also observed.

2-Amino-6-(dimethyl-amino)pyridine-3,5-dicarbonitrile.

The title compound, C(9)H(9)N(5), is slightly twisted from planarity, with a maximum deviation of 0.0285 (13) Šfrom the pyridine plane for the C atom bearing the amino group. The cyano groups are on different sides of the pyridine plane, with C- and N-atom deviations of 0.072 (3)/0.124 (4) and -0.228 (4)/-0.409 (5) Šfrom the pyridine plane. In the crystal, N-H⋯N and C-H⋯N hydrogen bonds connect the mol-ecules into zigzag chains running along the c axis.

Ethyl 2-(3,5-dinitro-benzamido)-benzoate.

The title mol-ecule, C(16)H(13)N(3)O(7), is slightly twisted, with the dihedral angle between the two benzene ring planes being 17.4 (1)°. An intra-molecular N-H⋯O hydrogen bond is observed. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into chains along the b axis.

N-(4-Bromo-phen-yl)-3,5-dinitro-benzamide.

The title mol-ecule, C(13)H(8)BrN(3)O(5), is slightly twisted, with the dihedral angle between the two benzene rings being 5.9 (1)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into one-dimensional chains running along [101]. Further stabilization of the crystal structure is provided by π-π inter-actions [shortest centroid-centroid distance = 3.6467 (17) Å].

A co-crystal of 3-(3,5-dinitro-benzo-yl)-1,1-dimethyl-thio-urea and N,N-dimethyl-3,5-dinitro-benzamide.

In the title compound, C(10)H(10)N(4)O(5)S·C(9)H(9)N(3)O(5), the amide groups of 3-(3,5-dinitro-benzo-yl)-1,1-dimethyl-thio-urea and N,N-dimethyl-3,5-dinitro-benzamide mol-ecules are oriented at dihedral angles of 39.13 (8) and 55.97 (11)°, respectively, to the attached benzene rings. In the crystal, the two mol-ecules are linked by an N-H⋯O hydrogen bond. Weak C-H⋯O link the mol-ecules into a sheet parallel to the bc plane. C-H⋯S inter-actions also occur.

1-Benzoyl-3-(naphthalen-1-yl)thio-urea.

In the title compound, C(18)H(14)N(2)OS, the dihedral angle between the mean planes of the 3-naphthyl and 1-benzoyl rings is 20.7 (1)°. The crystal packing is stabilized by weak N-H⋯S inter-actions. Intra-molecular N-H⋯O and C-H⋯O hydrogen bonding is also observed.

1-(4,6-Dimethyl-pyrimidin-2-yl)thio-urea.

In the crystal structure of the title compound, C(7)H(10)N(4)S, weak inter-molecular N-H⋯S inter-actions form a two-dimensional network parallel to the ab plane. An intra-molecular N-H⋯N hydrogen bond occurs.

catena-Poly[[diaqua-calcium]bis-[µ-2-(1,3-dioxoisoindolin-2-yl)acetato]-κO,O':O;κO:O,O'].

In the title complex, [Ca(C(10)H(6)NO(4))(2)(H(2)O)(2)](n), the Ca(II) atom lies on a twofold rotation axis and adopts a dodeca-hedral geometry. The Ca(II) atom is octa-coordinated by two O atoms from two water mol-ecules and six O atoms from four acetate ligands. Each acetate acts as a tridentate ligand bridging two Ca(II) atoms, resulting in a chain running along the c axis. O-H⋯O and C-H⋯O hydrogen bonds connect the chains into a two-dimensional network parallel to [011]. π-π inter-actions between adjacent isoindoline-1,3-dione rings [centroid-centroid distance = 3.4096 (11) Å] further consolidate the structure. One of the carboxylate O atoms is disordered over two sites in a 0.879 (12):0.121 (12) ratio.

The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid.

IN THE CRYSTAL STRUCTURE OF THE TITLE ADDUCT [SYSTEMATIC NAME: 2-(1,3-dioxoisoindolin-2-yl)acetic acid-1,3,7-trimethyl-1,2,3,6-tetra-hydro-7H-purine-2,6-dione (1/1)], C(8)H(10)N(4)O(2)·C(10)H(7)NO(4), the components are linked by an O-H⋯N hydrogen-bond and no proton transfer occurs.

1-(4,6-Dimethyl-pyrimidin-2-yl)-3-(3,5-dinitro-benzo-yl)thio-urea monohydrate.

The organic molecule in the title mol-ecule, C(14)H(12)N(6)O(5)S·H(2)O, is roughly planar with a maximum deviation of 0.156 (2) Å. An intra-molecular N-H⋯N hydrogen bond occurs. In the crystal, inter-molecular N-H⋯O and O-H⋯O hydrogen-bonding inter-actions connect the mol-ecules into a two-dimensional network that lies parallel to (101).

Ethyl 2-[3-(3,5-Dinitrobenzo-yl)thio-ureido]benzoate.

In the title compound, C(17)H(14)N(4)O(7)S, the dihedral angle between the two benzene rings is 9.04 (15)°. The centroid-centroid distance of 3.9825 (19) Šbetween nearly parallel benzene rings of adjacent mol-ecules suggests the existence of π-π stacking. Inter-molecular and intra-mol-ecular N-H⋯O hydrogen bonding is present in the structure. The eth-oxy group is disordered over two sets of sites with an occupancy ratio of 0.580 (15):0.420 (15). The crystal studied was an inversion twin.

3-Cyclo-hexyl-1-(3,5-dinitro-benzo-yl)thio-urea.

The structure of the title thio-urea derivative, C(14)H(16)N(4)O(5)S, features an almost planar central C(2)N(2)OS fragment (r.m.s. deviation = 0.005 Å), an arrangement stabilized by an intra-molecular N-H⋯O hydrogen bond. The terminal rings are twisted out of this plane, the dihedral angle formed with the benzene ring being 33.22 (10)°. The cyclo-hexyl ring is disordered, with two orientations (50:50) being resolved. The mean plane passing through the atoms of each disordered component forms dihedral angles of 65.7 (2) and 82.4 (3)° with the central plane. Centrosymmetric dimers mediated by an eight-membered {⋯HNC=S}(2) synthon occur in the crystal.

1-(3,5-Dinitro-benzo-yl)-3,3-dipropyl-thio-urea.

The title thio-urea derivative, C(14)H(18)N(4)O(5)S, features two substantial twists between its component fragments: the dihedral angle between the SN(2)C (thio-urea) and ONC(2) (amide) residues is 48.89 (7)° and that between the benzene ring and the amide residue is 30.27 (7)°. In the crystal, mol-ecules are linked by bifurcated N-H⋯(O,S) hydrogen bonds, generating [001] supra-molecular chains.

4-Nitro-N-(4-nitro-benzo-yl)benzamide.

The central acetyl-acetamide moiety in the title compound, C(14)H(9)N(3)O(6), is buckled [e.g. the C-N-C-O torsion angle is 14.3 (6)°] but the r.m.s. deviation for the five atoms is 0.044 Å. The benzene rings lie on the same side of the central plane, forming dihedral angles of 37.17 (15) and 28.58 (19)° with it. The dihedral angle between the two rings is 17.8 (2)° indicating that the mol-ecule is curved. The carbonyl groups are syn to each other and anti to the amino H atom. This allows for the formation of N-H⋯O hydrogen bonds in the crystal, which leads to twisted chains along the b axis. Positional disorder (50:50) of the O atoms was modelled for both the nitro groups.

3,5-Dinitro-N-(1,3-thia-zol-2-yl)benzamide monohydrate.

In the title compound, C(10)H(6)N(4)O(5)S·H(2)O, the thia-zole ring is twisted at a dihedral angle of 25.87 (7)° with respect to the benzene ring. The water mol-ecule is linked with the benzamide mol-ecules via N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. In the crystal, π-π stacking is observed between nearly parallel [dihedral angle = 7.02 (7)°] thia-zole and benzene rings of adjacent mol-ecules, the centroid-centroid distances being 3.7107 (9) and 3.7158 (9) Å, respectively.