In the title compound, C9H14BNO4, the carbonyl and boronic acid groups are essentially coplanar with the pyrrole ring and the boronic acid group has an exo-endo conformation. The exo-oriented OH is engaged in an intramolecular O—H⋯O interaction, while the endo-oriented one is involved in intermolecular hydrogen bonding to form centrosymmetric dimers. A supramolecular assembly is achieved through interactions involving the tert-butyl groups, forming infinite chains along the crystallographic b axis. There are, in addition, face-to-face and center-to-edge stacking interactions [distance between the pyrrole ring centroid and an N atom from a neighbouring molecule = 3.369 (8) Å].
The title compound, C10H14N2O4S, was synthesized by the reaction of methyl 2-aminothiazole-5-carboxylate and di-tert-butyl carbonate. In this structure, the thiazole ring is planar (mean deviation = 0.0011 Å). Two weak intramolecular C—H⋯O hydrogen bonds are formed between two of the methyl groups and one carbonyl O atom, resulting in the formation of two twisted six-membered rings. Intermolecular N—H⋯N hydrogen bonds link the molecules to form centrosymmetric dimeric units, and the hydrogen-bond scheme is completed by intermolecular C—H⋯O contacts.
The molecule of the title compound [systematic name: 2-(4-tert-butylbenzyl)isoindoline-1,3-dione], C19H19NO2, is V-shaped with a dihedral angle of 74.15 (7)° between the mean planes of the phthalimide unit and the benzene ring. The methyl groups of the tert-butyl substituent are disordered over two sets of positions, with an occupancy ratio of 0.700 (4):0.300 (4). In the crystal, intermolecular C—H⋯O hydrogen bonds link adjacent molecules into centrosymmetric dimers. An additional weak C—H⋯O contact, together with weak C—H⋯π and π–π interactions [centroid–centroid distance = 3.961 (2) Å] generate a three-dimensional network.
The title compound, C18H30N4O2, contains two tert-butyl urea groups, each connected to a benzene ring though a methylene group. One of the groups occupies a position almost normal to the aromatic plane with a C—N—C—C torsion angle of −94.4 (4)°, while the other is considerably twisted from the ring with a C—N—C—C torsion angle of −136.1 (4)°. In the crystal, pairs of molecules are connected to each other, forming centrosymmetric dimers in which two NH groups of one molecule act as hydrogen-bond donors to one carbonyl O atom of the other molecule. The dimers are linked into sheets parallel to (100) by N—H⋯O hydrogen bonds involving the remaining N—H and C=O groups.
The molecule of the title Schiff base compound, C18H14N4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the azomethine (C=N) bonds. The imino groups are coplanar with the aromatic rings with a maximum deviation of 0.1574 (12) Å for the N atom. Within the molecule, the planar units are parallel, but extend in opposite directions from the dimethylene bridge. In the crystal structure, pairs of intermolecular C—H⋯N hydrogen bonds link neighbouring molecules into centrosymmetric dimers with R
2(10) ring motifs. An interesting feature of the crystal structure is the short intermolecular C⋯C interaction with a distance of 3.3821 (13) Å, which is shorter than the sum of the van der Waals radius of a carbon atom.
In the title compound, C14H16N2O4S, the ethoxycarbonyl group is nearly planar, with an r.m.s. deviation of 0.0067 Å, and is almost coplanar with the pyrrole ring [dihedral angle = 5.81 (15)°], whereas it is inclined at a dihedral angle of 61.90 (13)° to the phenyl ring. The dihedral angle between the pyrrole and phenyl rings is 56.15 (13)°. In the crystal, centrosymmetrically related molecules are linked into dimers by pairs of N—H⋯O hydrogen bonds, forming rings of R
2(10) graph-set motif. The dimers are further connected by weak intermolecular C—H⋯O hydrogen bonds and C—H⋯π interactions, forming layers parallel to the bc plane.
The title compound, C12H16O2, is approximately planar (r.m.s. deviation = 0.030 Å), apart from two methyl groups of the tert-butyl unit [deviations of the C atoms = 1.140 (2) and −1.367 (1) Å]. In the crystal, intermolecular O—H⋯O hydrogen bonds link the molecules into hexameric rings with R
6(48) graph-set motifs.
In the title compound, C13H16N10O2S·C5H9NO·H2O, the entire 1-methylpyrrolidin-2-one (NMP) molecule is disordered over two sites with occupancies of 0.488 (5) and 0.512 (5). The six-membered triazine ring and the two five-membered pyrazole and thiadiazole rings, together with the diazene (–N=N–) linkage are almost coplanar (r.m.s. deviation for the non-H atoms = 0.0256 Å) with methyl groups from the tert-butyl substituent on the pyrazole ring located above and below the plane. Three intramolecular N—H⋯N hydrogen bonds contribute to the planarity of the system. The O atom of the NMP molecule is hydrogen bonded to an O—H group of water. In turn, the water molecule is hydrogen bonded to the mono-azo skeleton through intermolecular N—H⋯O and O—H⋯N hydrogen bonds. At both ends of the long molecular axis of the main molecule there are intermolecular N—H⋯N hydrogen bonds, arranged in a head-to-tail fashion, between the N—H group of the triazine ring of one molecule and the N atom of the thiadiazole ring of a neighboring molecule. These form a polymeric chain along  or . The main molecules are stacked alternately along the b axis, which effectively cancels their dipole moments. In addition, pairs of alternate molecules are dimerized via intermolecular hydrogen bonds involving the solvent molecules.
In the title compound, 2C6H9N2
2−·3H2O, the 1H-pyrazole-3,5-dicarboxylate anion is close to planar [maximum deviation = 0.208 (1) Å]. The two distinct 2-amino-5-methylpyridinium cations are also almost planar, with maximum deviations of 0.018 (2) and 0.014 (2) Å. In the crystal, pairs of intermolecular N—H⋯O and O—H⋯O hydrogen bonds connect neighbouring molecules into dimers, generating R
2(8) and R
4(8) ring motifs, respectively. Further intermolecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds link the molecules into a three-dimensional network.
In the title molecule, C16H25NO4, the non-H atoms, except for the two tert-butyl groups, are roughly planar (r.m.s. deviation of the non-H atoms = 0.086 Å). In the crystal, molecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds, forming R
2(10) ring motifs.
In the title compound, C16H25NO, the N-tert-butylpropanamide fragment is essentially planar, with the exception of two C atoms of the tert-butyl group (r.m.s. deviation = 0.005 Å), forming a dihedral angle of 84.09 (10)° with the plane of the mesityl fragment (r.m.s. deviation = 0.002 Å). The crystal packing is stabilized by an intermolecular N—H⋯O hydrogen bond, which links the molecules into chains with graph-set notation C(4) running parallel to the c axis.
The title compound, C6H8N6, crystallizes as an N—H⋯N hydrogen-bond-linked dimer of two almost identical molecules in the asymmetric unit. Both of the molecules are almost planar (rms deviations of 0.0186 and 0.0296 Å in the two molecules) and their hydrazino groups are turned towards the pyrazole rings. The dimers are arranged into chains via intermolecular N—H⋯N hydrogen bonds between the hydrazino groups and the N atoms of the pyrimidine rings of both types of the molecules, linking the molecules into a C(7) graph-set motif along . The methyl groups and the N atoms of the pyrazole rings form weak C—H⋯N hydrogen bonds, which connect chains of the dimers in a C(4) motif parallel to .
The title molecule, C13H11NO, is almost flat, the angle between the pyrrole and the phenyl rings being 10.9 (1)°. The atoms of the central C3O unit are coplanar, with a mean deviation from the plane of 0.001 (1) Å. The angles between this plane and the pyrrole and phenyl rings are 3.3 (1) and 8.0 (1)°, respectively. The molecules form centrosymmetric dimers through a pair of N—H⋯O hydrogen bonds with an R
In the molecule of the title compound, C28H32N2, the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, molecules are linked into chains running parallel to the a axis by intermolecular C—H⋯N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4).
In the title compound, C16H18N2O2, the molecule adopts an E conformation about the C=N double bond. The dihedral angle between the pyrrole and phenyl rings is 41.55 (8)°. In the crystal structure, pairs of intermolecular N—H⋯O hydrogen bonds link the molecules into centrosymmetric dimers. In the dimer, the two pyrrole rings are almost coplanar and the two phenyl rings are parallel to each other.
The title compound, C26H28O3Si, is an allylic oxidation product of the tert-butyl(2,2-dimethyl-2,3-dihydrobenzofuran-7-yloxy)diphenylsilane with N-bromosuccinimide and 2,2′-azobis-isobutyronitrile. The nine-atom bicyclic system is almost planar, with an r.m.s deviation of 0.0123 (2) Å and a maximum deviation of 0.031 (2) Å for the O atom. In the crystal, the molecules pile up along the b axis but the strongest intermolecular contacts are the π–π stacking interactions between the benzene rings along the c axis [centroid–centroid distance = 3.655 (3) Å].
The title compound, C13H18N2O4, crystallizes as discrete molecules associated as N—H⋯O hydrogen-bonded dimers disposed about a crystallographic inversion centre. The structure is the first solid-state structure for a 3-acetylpyridone without C-4 to C-6 substituents. The amide subsituent at C-3 is coplanar with the pyridone ring, while the tert-butyl ester group is orthogonal to the pyridine ring. The amide and ester carbonyl O atoms are not involved in strong hydrogen bonding with only a number of intramolecular and intermolecular C—H⋯O interactions apparent in the structure.
In the title compound, C36H44N2O2, the dihedral angles between the phthalonitrile ring and the two di-tert-butylbenzene rings are 68.134 (8) and 70.637 (11)°. The two nitrile groups are almost coplanar with the phthalonitrile ring except for one of the N atoms which deviates from the plane by 0.125 (4) Å. One of the tert-butyl groups is disordered over two orientations, with refined occupancies of 0.814 (6) and 0.186 (6). Intramolecular C—H⋯O interactions stabilize the molecular structure. The crystal packing is stabilized by intermolecular C—H⋯N interactions.
In the title compound, C20H21NO4, the two benzene rings are almost perpendicular to each other, making a dihedral angle of 86.1 (7)°. The hydroxyethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane of the hydroxyethanimine [C=N—OH] group being 0.011 (1) Å for the O atom. An intramolecular C—H⋯O hydrogen bond occurs. The molecules are linked into cyclic centrosymmetric R
2(6) dimers via O—H⋯N hydrogen bonds. Intermolecular C—H⋯O hydrogen bonds link the molecules, forming a C(8) chain along the a axis. The crystal packing is further stabilized by C—H⋯π interactions.
In the centrosymmetric binuclear title compound, [Cu2(C8H3ClO4)2(C12H12N2)2(H2O)4], the CuII ion is six-coordinated by two N atoms from a 5,5′-dimethyl-2,2′-bipyridine ligand, two bridging O atoms from two 3-chlorobenzene-1,2-dicarboxylate ligands and two water molecules in a distorted octahedral geometry. The binuclear complex molecules are linked together by intermolecular O—H⋯O hydrogen bonds into a layer parallel to (100). The layers are connected by C—H⋯Cl hydrogen bonds. Intramolecular O—H⋯O hydrogen bonds and π–π interactions [centroid–centroid distance = 3.5958 (16) Å] are also present.
In the crystal structure of the title compound, C28H40N2O3S, there are two molecules per asymmetric unit; in each of these molecules, the cyclohexyl rings adopt chair conformations. The dihedral angles between the benzene rings are 16.89 (9) and 34.11 (9)°. Each molecule contains an intramolecular O—H⋯N hydrogen bond, and intermolecular N—H⋯O hydrogen bonds are also present. In both molecules, the methyl groups of one tert-butyl group are disordered over two positions; the site-occupancy factors in both cases are ca 0.6 and 0.4.
The title compound C19H27N3O3S, crystallizes with two unique molecules in the asymmetric unit. The benzene ring of each benzothiazole unit carries a dipropylcarbamoyl substituent in the 6-position and a tert-butyl carbamate unit on each thiazole ring. In the crystal structure, intermolecular N—H⋯N and weak C—H⋯O hydrogen bonds form centrosymmetric dimers. Additional C—H⋯O contacts construct a three-dimensional network. A very weak C—H⋯π contact is also present.
In the title compound, C20H21NO5, the dihedral angle between the mean planes through the two rings is 47.1 (8)°. The enoate group assumes an extended conformation. The hydroxyethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane being 0.061 (1) Å for the O atom. In the crystal, molecules are linked into cyclic centrosymmetric dimers with an R
2(6) motif via pairs of O—H⋯N hydrogen bonds. Intermolecular C—H⋯O hydrogen bonds form a C(8) chain along the b axis. The crystal packing is further stabilized by C—H⋯π interactions.
With the exception of the C atoms of two of the methyl groups of the tert-butyl substituent, all of the non-H atoms of the title compound, C12H14ClN3O3S, lie on a mirror plane. The 2-chloro-5-nitrophenyl and 2,2-dimethylpropionyl substituents are, respectively, cis and trans relative to the thiocarbonyl S atom across the two C—N bonds. Intramolecular N—H⋯O and C—H⋯S hydrogen bonds form S(6) ring motifs, also in the mirror plane. Despite the presence of two N—H subsituents, no intermolecular hydrogen bonds are observed in the crystal structure. Weak π–π contacts [centroid–centroid distances of 4.2903 (17) Å] involving adjacent aromatic rings link the molecules in a head-to-tail fashion above and below the molecular plane.
The fused-ring system of the title compound, C27H28N2O7, which comprises one five- and three six-membered rings, is approximately planar (r.m.s. deviation = 0.133 Å), the system being buckled along the axis passing through the O atoms of the anthraquinone portion of the molecule. Within the anthraquinone portion, the two benzene rings are aligned at 7.3 (2)°. In the crystal, one of the tert-butyl groups is disordered over two sets of sites in a 1:1 ratio. Weak intermolecular C—H⋯O hydrogen bonding is present in the crystal structure.