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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].
doi:10.1107/S1600536808013482
PMCID: PMC2961599
PMID: 21202573
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
2(10) ring motifs.
doi:10.1107/S1600536812026700
PMCID: PMC3393944
PMID: 22798809
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.
doi:10.1107/S1600536810022051
PMCID: PMC3006869
PMID: 21587883
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.
doi:10.1107/S1600536810032277
PMCID: PMC3007983
PMID: 21588688
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.
doi:10.1107/S1600536809025343
PMCID: PMC2977282
PMID: 21583486
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
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.
doi:10.1107/S160053681101261X
PMCID: PMC3089296
PMID: 21754438
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.
doi:10.1107/S1600536810005866
PMCID: PMC2983681
PMID: 21580407
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].
doi:10.1107/S1600536810054462
PMCID: PMC3051744
PMID: 21523052
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.
doi:10.1107/S1600536811035112
PMCID: PMC3201524
PMID: 22058694
In the title compound [systematic name: (tert-butyldimethylsilyl)methanetriyl tris(4-methylbenzenesulfonate)], C32H44O10S3Si, the central C atom and the SiIV center are in a tetrahedral configuration. The interplanar angles between pairs of the three benzene rings of the 4-methylphenylsulfonyl units are 41.15 (10), 18.11 (10) and 44.09 (10)°. C—H⋯π interactions are observed in the crystal structure. Molecules are linked into screw chains along the b axis by weak C—H⋯O interactions. Weak intramolecular C—H⋯O hydrogen bonds are also present.
doi:10.1107/S160053680802117X
PMCID: PMC2962104
PMID: 21203186
In the title compound, C10H12N6·C2H5OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191 Å), which adopts a conformation best described as intermediate between a flattened twisted boat and a half-boat with the tertiary Csp
3 atom at the bow. In the crystal, molecules form centrosymmetric dimers connected by N⋯H—O and O⋯H—N hydrogen bonds between the amino group H atom, the ethanol solvent molecule and the triazine N atom, making an R
4
4(12) graph-set motif. The other H atom of the amino group and the H atom on the endocyclic N atom form N⋯H—N hydrogen bonds with the N atoms of the pyrazole and pyridine rings, respectively, linking the molecules into C(7)C(7) chains with the R
2
2(8) binary graph-set motif running along [010].
doi:10.1107/S160053681005097X
PMCID: PMC3050164
PMID: 21522794
In the title molecule, C17H14O4, the C atom of the carboxyl group deviates by 1.221 (3) Å from the plane [maximum deviation = 0.0122(2) Å] of the tricycic ring system. In the crystal structure, intermolecular O—H⋯O hydrogen bonds link the molecules into centrosymmetric dimers, and π–π interactions [centroid–centroid distances = 3.491 (3), 3.591 (3), 3.639 (3) and 3.735 (3) Å] link these dimers into layers parallel to the ac plane. Weak intermolecular C—H⋯O interactions further consolidate the crystal packing.
doi:10.1107/S1600536810028394
PMCID: PMC3007383
PMID: 21588382
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
2
2(10) motif.
doi:10.1107/S1600536807063489
PMCID: PMC2915219
PMID: 21200716
The asymmetric unit of the title compound, C6H9ClN4, contains four independent molecules (A, B, C and D). Their main difference is the torsion angles, ranging from 1.6 (5) to 5.9 (5)°, between the methyl group and the pyrimidine plane. A pair of intermolecular N—H⋯N hydrogen bonds link molecules A and C into a twisted dimer with a dihedral angle of 32.9 (1)° between the two pyrimidine rings, creating an R
2
2(8) motif. In the packing, each two molecules of B, C and D form centrosymmetric dimers through two intermolecular N—H⋯N hydrogen bonds, locally creating R
2
2(8) motifs. The dimers of C and D are alternately bridged by A into an infinite zigzag strip, locally creating two different R
2
2(8) motifs with dihedral angles of 32.9 (1) and 63.4 (1)° between the pyrimidine rings. Finally, these strips together with the dimers of B associate into a complicated three-dimensional framework.
doi:10.1107/S1600536812013517
PMCID: PMC3344442
PMID: 22590204
In the crystal structure of the title compound, C25H30N2O4, the steric size of the tert-butyl group causes the 3,5-dimethylphenyl ring to adopt a transoid geometry with respect to the N—C(O) bond. The six-membered heterocyclic ring is disordered over two sites, with occupancies of 0.553 (4) and 0.447 (4). Intramolecular C—H⋯O interactions are present. In the crystal, molecules are linked by intermolecular N—H⋯O and C—H⋯O hydrogen bonds.
doi:10.1107/S1600536809028815
PMCID: PMC2977281
PMID: 21583686
In the title compound, [Mo(C15H22BN6)Cl(NO)(C9H13N)]·CH2Cl2, the MoI atom adopts a distorted MoClN5 octahedral geometry with the hydrotris(3,5-dimethylpyrazolyl)borate anion in an N,N′,N′′-tridentate tripodal (facial) coordination mode. A 4-tert-butylpyrine ligand, chloride anion and a nitrosyl cation complement the coodination of the MoI atom and an intramolecular C—H⋯Cl hydrogen bond helps to stabilize the configuration of the complex molecule. The packing is stabilized by an intermolecular C—H⋯Cl hydrogen bond involving the complex molecule and the CH2Cl2 solvent molecule.
doi:10.1107/S1600536810048233
PMCID: PMC3011577
PMID: 21589350
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
6(48) graph-set motifs.
doi:10.1107/S1600536810027339
PMCID: PMC3007371
PMID: 21588346
The tripeptide title compound, C32H53N3O6, synthesized in 80% yield by coupling of N-methyl-l-leucine benzyl ester with tert-butoxycarbonyl-l-leucyl-N-methyl-l-leucine at 273 K, conjugates through two amide linkages and includes two protecting groups: a tert-butyloxycarbonyl group at the C-tip and a benzyl group at the N-tip. A classical intermolecular N—H⋯O hydrogen bond and a weak non-conventional intermolecular C—H⋯O contact connect the molecules, forming layers parallel to (001).
doi:10.1107/S1600536808034247
PMCID: PMC2959758
PMID: 21581037
In the title compound, C18H13BrN4S·C3H7NO, the thiopyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The molecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent molecule, resulting in a 12-membered ring system [R
2
2(12) ring motif]. The other H atom of the amino group forms an intermolecular hydrogen bond with the O atom of the dimethylformamide (DMF) molecule. Another lone pair of electrons on the same carbonyl O atom of DMF molecule forms a non-classical C—H⋯O intermolecular hydrogen bond, resulting in a chain of molecules.
doi:10.1107/S1600536809039105
PMCID: PMC2971116
PMID: 21578244
In the title compound, C11H15NOS, the 3-(dimethylamino)prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975 (14) Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96 (10)° with the thiophene ring. In the crystal, molecules are linked by pairs of C—H⋯O hydrogen bonds into inversion dimers with R
2
2(14) ring motifs. The dimers are stacked along the c axis through C—H⋯π interactions. The two methyl groups, attached to the thiophene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59 (4):0.41 (4) and 0.74 (4):0.26 (4), respectively.
doi:10.1107/S1600536812021022
PMCID: PMC3379305
PMID: 22719503
In the molecule of the title compound, C9H9N3O2, the indazole ring system is almost planar [maximum deviation = 0.019 (3) Å for the C atom bearing the nitro group]. In the crystal structure, intermolecular C—H⋯O interactions link the molecules into centrosymmetric dimers, forming R
2
2(18) ring motifs. Aromatic π–π contacts between indazole rings [centroid–centroid distances = 3.632 (1) and 3.705 (1) Å] may further stabilize the structure.
doi:10.1107/S1600536809025410
PMCID: PMC2977458
PMID: 21583483
The title compound, C23H32Cl2N2O2, a potential chiral ligand for coordination chemistry, was prepared by a two-step reaction. The molecule is located on a crystallographic centre of inversion. As a result, the methyl group bonded to the methylene group is disordered over two equally occupied positions, sharing the same site as the H atom of the chiral C atom. As a further consequence of the crystallographic centrosymmetry, the 1,2-diaminopropane unit adopts an antiperiplanar conformation and the two benzene rings are coplanar. The central chain is in an all-trans arrangement. An intramolecular O—H⋯N hydrogen bond makes an S(6) ring motif. A C—H⋯π interaction links the molecules into one-dimensional chains along the [001] direction.
doi:10.1107/S1600536812039694
PMCID: PMC3470356
PMID: 23125769
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.
doi:10.1107/S1600536808039810
PMCID: PMC2959903
PMID: 21581454
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 [110] or [10]. 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.
doi:10.1107/S1600536810010871
PMCID: PMC2983887
PMID: 21580749
In the title compound, 2C6H9N2
+·C5H2N2O4
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
2(8) and R
2
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.
doi:10.1107/S1600536810041644
PMCID: PMC3008987
PMID: 21589058