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1.  Bis[(1RS,2RS)-4,4′-(1-aza­niumyl-2-hy­droxy­ethane-1,2-di­yl)dipyridinium] tris­[tetra­chloridopalladate(II)] 
The asymmetric unit of the title compound, (C12H16N3O)2[PdCl4]3, consists of a 4,4′-(1-aza­niumyl-2-hy­droxy­ethane-1,2-di­yl)dipyridinium dication and one and a half tetra­chloridopalladate(II) anions; the latter has inversion symmetry. In the cation, the pyridinium rings attached to the central 1-aza­niumyl-2-hy­droxy­ethane fragment show an anti conformation, as indicated by the central C—C—C—C torsion angle of −178.1 (4)°, and they are inclined to one another by 25.7 (2)°. In the crystal, the cations and anions are linked through N—H⋯Cl and O—H⋯Cl hydrogen bonds. There are also π–π contacts [centroid–centroid distance = 3.788 (3) Å] and a number of C—H⋯O and C—H⋯Cl inter­actions are present, consolidating the formation of a three-dimensional structure.
PMCID: PMC3588234  PMID: 23476356
2.  Tris(1,10-phenanthroline-κ2 N,N′)nickel(II) hexa­oxido-μ-peroxido-disulfate­(VI) N,N-dimethyl­formamide disolvate monohydrate 
The asymmetric unit of the title complex, [Ni(C12H8N2)3]S2O8·2C3H7NO·H2O, consists of a complex [Ni(phen)3]2+ cation and one isolated pds anion, with two DMF mol­ecules and one water mol­ecule as solvates (where phen is 1,10-phenanthroline, pds is the hexa­oxido-μ-peroxoido-di­sulf­ate dianion and DMF is dimethyl­formamide). The [Ni(phen)3]2+ cation is regular, with an almost ideal NiII bond-valence sum of 2.07 v.u. The group, as well as the water solvent mol­ecule, are well behaved in terms of crystallographic order, but the remaining three mol­ecules in the structure display different kinds of disorder, viz. the two DMF mol­ecules mimic a twofold splitting and the pds anion has both S atoms clamped at well-determined positions but with a not-too-well-defined central part. These peculiar behaviours are a consequence of the hydrogen-bonding inter­actions: the outermost SO3 parts of the pds anion are heavily connected to the complex cations via C—H⋯O hydrogen bonding, generating an [Ni(phen)3]pds network and providing for the stability of the terminal pds sites. Also, the water solvent mol­ecule is strongly bound to the structure (being a donor of two strong bonds and an acceptor of one) and is accordingly perfectly ordered. The peroxide O atoms in the pds middle region, instead, appear as much less restrained into their sites, which may explain their tendency to disorder. The cation–anion network leaves large embedded holes, amounting to about 28% of the total crystal volume, which are occupied by the DMF mol­ecules. The latter are weakly inter­acting with the rest of the structure, which renders them much more labile and, accordingly, prone to disorder.
PMCID: PMC3588241  PMID: 23476355
3.  Cinnarizinium fumarate 
In the title salt {systematic name: 4-diphenyl­methyl-1-[(E)-3-phenyl­prop-2-en-1-yl]piperazin-1-ium (2Z)-3-carb­oxy­prop-2-enoate}, C26H29N2 +·C4H3O4 −, the piperazine ring in the cation adopts a distorted chair conformation and contains a positively charged N atom with quaternary character. The dihedral angle between the mean planes of the phenyl rings of the diphenyl­methyl group is 74.2 (7)° and those between these rings and the phenyl ring of the 3-phenyl­prop-2-en-1-yl group are 12.7 (9) and 80.6 (8)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds form chains along [001]. Weak C—H⋯O inter­actions connect parallel chains along [010], forming layers perpendicular to the a-axis direction.
PMCID: PMC3588249  PMID: 23476398
4.  1-(4-Methyl­benz­yl)-1H-benzimidazol-2(3H)-one 
In the title compound, C15H14N2O, the fused five- and six-membered ring system is essentially planar, the maximum deviation from the mean plane being 0.009 (1) Å. The benzimidazol-2(3H)-one residue is nearly perpendicular to the benzyl ring, forming a dihedral angle of 77.41 (6)°. In the crystal, inversion dimers are formed by pairs of N—H⋯O hydrogen bonds; these dimers are linked by weak C—H⋯O inter­actions into a two-dimensional array in the (102) plane.
PMCID: PMC3588251  PMID: 23476384
5.  Bis[μ-bis­(diphenyl­phosphan­yl)methane-κ2 P:P′](μ-1-ethyl­thio­urea-κ2 S:S)bis­[iodidocopper(I)] acetonitrile sesquisolvate 
In the dinuclear title compound, [Cu2I2(C3H8N2S)(C25H22P2)2]·1.5CH3CN, each CuI atom exhibits a distorted tetra­hedral coordination with two P atoms from two bis­(diphenyl­phosphan­yl)methane (dppm) ligands, one metal-bridging S atom from the 1-ethyl­thio­urea (ettu) ligand and one iodide ion. The dppm ligand and the bridging S atom of the ettu ligand force the two copper atoms into close proximity, leading to the formation of a close intra­molecular Cu⋯Cu contact [3.3747 (17) Å]. The conformation of the dimeric complex is such that the two dppm ligands are located on one side of the dinuclear metal complex, while the two iodine atoms are pointed towards the other side of the complex, a conformation that is stabilized by two intra­molecular N—H⋯I hydrogen bonds between the ettu NH2 and NHEt moieties and the I atoms. Another pair of symmetry-equivalent N—H⋯I hydrogen bonds is established between neighboring mol­ecules across an inversion center, linking mol­ecules into dimers. The dimers are connected with each other and with the inter­stitial acetonitrile solvent mol­ecules via a range of weaker C—H⋯I and C—H⋯S inter­actions and through weak C—H⋯π inter­actions, leading to the formation of a three-dimensional network. One of the acetonitrile solvent mol­ecules is disordered in a 1:1 ratio across a crystallographic inversion center.
PMCID: PMC3588258  PMID: 23476358
6.  (R,R)-1-Acetyl-1′-(2,4,6-trinitro­phen­yl)-2,2′-bipyrrolidine 
The structure of the title mol­ecule, C16H19N5O7, is mainly determined by the steric effect of a bulky 2,4,6-trinitro­phenyl 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-trinitro­phenyl 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 intra­molecular 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 inter­action between a methyl H atom and another nitro O atom.
PMCID: PMC3588260  PMID: 23476399
7.  1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H)-one–4,4′-(propane-2,2-di­yl)bis­[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] (1/1) 
The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different mol­ecules. The smaller is known as anti­pyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] and the larger is built up from two antypirine mol­ecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4′-(propane-2,2-di­yl)bis­[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one]. Intra­molecular C—H⋯O hydrogen bonds occur in the latter mol­ecule. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a two-dimensional network parallel to (001).
PMCID: PMC3588274  PMID: 23476388
8.  Diaqua­bis­[4-(1H-imidazol-2-yl)pyridine-κN]bis­(nitrato-κO)cadmium 
In the title compound, [Cd(NO3)2(C8H7N3)2(H2O)2], the CdII cation is situated on an inversion center and is coordinated by the O atoms of two nitrate anions, by the N atoms of two 4-(imidazol-2-yl)pyridine ligands and by two water O atoms in a slightly distorted N2O4 octa­hedral geometry. The dihedral angle between the imidazole and pyridine rings is 1.6 (2)°. In the crystal, mol­ecules are linked by N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds, forming a three-dimensional network.
PMCID: PMC3588280  PMID: 23476357
9.  1,1,3,3-Tetra-tert-butyl-2,2-diisopropyl-4,4-diphenyl­cyclo­tetra­silane 
The molecule in the structure of the title compound, C34H60Si4, lies on a twofold rotation axis that passes through the two Si atoms, resulting in a planar cyclo­tetra­silane ring. The dihedral angle between the cyclo­tetra­silane ring and the phenyl ring is 68.20 (5)°. The Si—Si bonds [2.4404 (8) and 2.4576 (8) Å] are longer than a standard Si—Si bond (2.34 Å) and the C—Si—C bond angle [97.07 (14)°] of the phenyl-substituted Si atom is smaller than the tetra­hedral bond angle (109.5°). These long bonds and small bond angle are favorable for reducing the steric hindrance among the bulky substituents.
PMCID: PMC3588281  PMID: 23476402
10.  1-(Prop-2-yn­yl)-1H-benzimidazol-2(3H)-one 
The benzimidazolone part of the title mol­ecule, C10H8N2O, is almost planar [r.m.s. deviation = 0.014 (1) Å] and the NCH2C CH group forms a dihedral angle of 67.95 (6)° with its best plane. In the crystal, mol­ecules form inversion dimers via pairs of N—H⋯O hydrogen bonds. C—H⋯O inter­actions connect the dimers, forming a two-dimensional polymeric network parallel to (100).
PMCID: PMC3588288  PMID: 23476381
11.  Ethyl (E)-3-(anthracen-9-yl)prop-2-enoate 
In the asymmetric unit of the title compound, C19H16O2, there are two symmetry-independent mol­ecules (A and B) that differ in the conformation of the ester eth­oxy group. In the crystal, the mol­ecules form inversion dimers via pairs of C—H⋯O inter­actions. Within the dimers, the anthracenyl units have inter­planar distances of 0.528 (2) and 0.479 (2) Å for dimers of mol­ecules A and B, respectively. Another short C—H⋯O contact between symmetry-independent dimers links them into columns parallel to [10-1]. These columns are arranged into (111) layers and there are π–π stacking inter­actions [centroid–centroid distances = 3.6446 (15) and 3.6531 (15) Å] between the anthracenyl units from the neighbouring columns. In addition, there are C—H⋯π inter­actions between the anthracenyl unit of dimers A and dimers B within the same column.
PMCID: PMC3588290  PMID: 23476390
12.  4-Cyano-N-ethyl­spiro­[chromene-2,4′-piperidine]-1′-carboxamide 
The title compound, C17H19N3O2, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. In both mol­ecules, the pyran ring has a twisted conformation (5 S 4), with Q = 0.301 (3) Å, θ = 116.7 (6) and ϕ= 213.6 (7)° for mol­ecule A, and Q = 0.364 (2) Å, θ = 113.7 (3) and ϕ = 213.0 (4)° for mol­ecule B. In mol­ecule B, the terminal ethyl group is disordered over two orientations with an occupancy ratio of 0.55 (1):0.45 (1). In the crystal, mol­ecules A and B form very similar but separate R 1 2(7) motifs through N—H⋯O and C—H⋯O hydrogen bonds. The resulting chains along [001] are inter­linked by weaker C—H⋯O and C—H⋯π inter­actions, forming layers parallel to the bc plane.
PMCID: PMC3588295  PMID: 23476394
13.  4-(Prop-2-yn-1-yl­oxy)benzaldehyde 
In the title mol­ecule, C10H8O2, all non-H atoms are essentailly coplanar (r.m.s. deviation = 0.0192 Å), indicating an effective conjugation of the carbonyl group, the benzene ring and the lone pair of the propyn­yloxy O atom. In the crystal, π–π stacking inter­actions [centroid–centroid distance = 3.5585 (15) Å] connect mol­ecules into inversion dimers which are linked by Csp—H⋯O=C hydrogen bonds, forming a ladder-like structure.
PMCID: PMC3588297  PMID: 23476386
14.  1-{(Z)-[(2,3-Dihy­droxy­prop­yl)amino]­methyl­idene}naphthalen-2(1H)-one 
In the title mol­ecule, C14H15NO3, the ring system is essentially planar, with an r.m.s. deviation of 0.003 Å. The atoms of the ethane-1,2-diol group were refined as disordered over two sets of sites in a ratio of 0.815 (3):0.185 (3). The mol­ecular conformation is stabilized in part by an intra­molecular N—H⋯O hydrogen bond, which forms an S(6) ring. In the crystal, mol­ecules are connected by N—H⋯O and O—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100). The network also features weak C—H⋯O hydrogen bonds. Weak C—H⋯π inter­actions also observed.
PMCID: PMC3588305  PMID: 23476393
15.  1-(2-Hy­droxy-4,5-dimeth­oxy­phen­yl)ethanone 
The mol­ecular structure of the title compound, C10H12O4, contains an intra­molecular hydrogen bond between the phenol and acetyl substituents. In the crystal, C—H⋯π inter­actions act between the mol­ecules in a cyclic manner to stabilize stacks of mol­ecules along the b axis. Several C—H⋯O inter­actions are present between the stacks.
PMCID: PMC3588311  PMID: 23476395
16.  Triclinic polymorph of 4-[4-(4-formyl­phen­oxy)but­oxy]benzaldehyde 
The title compound, C18H18O4, is a triclinic polymorph of the previously reported monoclinic polymorph [Han & Zhen (2005 ▶). Acta Cryst. E61, o4358–o4359]. In the crystal of the triclinic polymorph, molecules are linked by two pairs of C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (102), and enclosing loops with graph set motifs of R 2 2(8) and R 2 2(6).
PMCID: PMC3588312  PMID: 23476387
17.  Methyl 4-(4-chloro­phen­yl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4H-pyrimido[2,1-b]quinazoline-3-carboxyl­ate 
In the title compound, C20H15ClIN3O3, the dihedral angle between the quinazolinone ring system [r.m.s. deviation = 0.047 (2) Å] and the pendant benzene ring is 82.63 (11)°. The mol­ecular conformation is stabilized by intra­molecular C—H⋯O inter­actions. In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds into chains along the a-axis direction. Another set of chains propagating along [101] is formed due to inter­molecular I⋯Cl short contacts of 3.427 (1) Å, thus giving layers parallel to (010). The layers are connected by C—H⋯π and π–π inter­actions, the shortest distance between the centroids of aromatic rings being 3.8143 (16) Å.
PMCID: PMC3588318  PMID: 23476385
18.  2-Amino-5-methyl­pyridinium 4-chloro­benzoate 
The 4-chloro­benzoate anion of the title salt, C6H9N2 +·C7H4ClO2 −, is nearly planar with a dihedral angle of 5.14 (16)° between the benzene ring and the carboxyl­ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms of the anion via a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif. The ion pairs are further connected via N—H⋯O and weak C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure also features a π–π stacking inter­action between the pyridinium and benzene rings with a centroid–centroid distance of 3.7948 (9) Å.
PMCID: PMC3588320  PMID: 23476392
19.  (Furfuryl­amino)­triphenyl­phospho­nium bromide 
In the title salt, C23H21NOP+·Br−, the dihedral angles between the phenyl rings are 70.41 (18), 73.6 (2) and 80.85 (19)°. In the crystal, neighboring mol­ecules are linked through an N—H⋯Br hydrogen bond and four weak C—H⋯Br contacts, forming a three-dimensional network.
PMCID: PMC3588329  PMID: 23476380
20.  RbYb(PO3)4  
Rubidium ytterbium(III) tetra­kis­(polyphosphate), RbYb(PO3)4, was synthesized by solid-state reaction. It adopts structure type IV of the MRE(PO3)4 (M = alkali metal and RE = rare earth metal) family of compounds. The structure is composed of a three-dimensional framework made up from double spiral polyphosphate chains parallel to [10-1] and irregular [YbO8] polyhedra. There are eight PO4 tetra­hedra in the repeat unit of the polyphosphate chains. The Rb+ cation is located in channels extending along [100] that are delimited by the three-dimensional framework. It is surrounded by 11 O atoms, defining an irregular polyhedron.
PMCID: PMC3588346  PMID: 23476312
21.  rac-5′′-(4-Fluoro­benzyl­idene)-1′-(4-fluoro­phen­yl)-1′′-methyl-1′,2′,3′,5′,6′,7′,8′,8a′-octa­hydro­dispiro­[acenaphthyl­ene-1,3′-indolizine-2′,3′′-piperidine]-2,4′′(1H)-dione 
In the title E isomer of the racemic compound, C37H32F2N2O2, the pyridinone ring adopts a twisted half-chair conformation with the N atom deviating by −0.355 (3) Å and with the methyl­ene C atom next to octa­hydro­indolizine moiety deviating by 0.415 (3) Å from the mean plane defined by other four atoms. In the octa­hydro­indolizine system, the pyrrolidine ring exhibits an envelope conformation with the fused methyne C atom deviating by 0.6496 (1) Å from the mean plane defined by four other atoms, and the piperidine ring exhibits a distorted chair conformation as evident from the puckering parameters Q = 0.568 (2) Å, θ = 1.0 (2) and Φ = 256 (11)°. In the crystal, C—H⋯O inter­actions connect the mol­ecules into chains along [101].
PMCID: PMC3588349  PMID: 23476397
22.  2-[4-(Morpholin-4-ylmeth­yl)phen­yl]benzonitrile 
In the title compound, C18H18N2O, the morpholine ring adopts a chair conformation with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the central benzene ring and the morpholine ring (all atoms) and the cyano­benzene ring are 87.87 (7) and 52.54 (7)°, respectively. No significant inter­molecular inter­actions are observed in the crystal structure.
PMCID: PMC3588350  PMID: 23476389
23.  [2,7-Dimeth­oxy-8-(4-meth­oxy­benzo­yl)naphthalen-1-yl](4-meth­oxy­phen­yl)methanone chloro­form monosolvate 
In the title compound, C28H24O6·CHCl3, the two 4-meth­oxy­benzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost anti­parallel, the benzene rings making a dihedral angle of 25.76 (7)°. The naphthalene ring system makes dihedral angles of 72.51 (7) and 73.33 (7)° with the benzene rings. In the crystal, the naphthalene mol­ecules are linked by C—H⋯O inter­actions, forming a helical chain along the b-axis direction. A C—H⋯Cl inter­action is also observed between the aroylated naphthalene and chloro­form mol­ecules. The chloro­form mol­ecule is disordered over two positions with site occupancies of 0.478 (5) and 0.522 (5).
PMCID: PMC3588358  PMID: 23476400
24.  2-Amino-5-methyl­pyridinium 2-hy­droxy-5-chloro­benzoate 
In the 5-chloro­salicylate anion of the title salt, C6H9N2 +·C7H4ClO3 −, an intra­molecular O—H⋯O hydrogen bond with an S(6) graph-set motif is observed and the dihedral angle between the benzene ring and the –CO2 group is 1.6 (6)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms via a pair of N—H⋯O hydrogen bonds, forming an R 2 2(8) ring motif. The crystal structure also features N—H⋯O and weak C—H⋯O inter­actions, resulting in a layer parallel to (10-1).
PMCID: PMC3588363  PMID: 23476391
25.  (2-Amino-7-methyl-4-oxido­pteridine-6-carboxyl­ato-κ3 O 4,N 5,O 6)aqua(1,10-phen­an­thro­line-κ2 N,N′)cobalt(II) trihydrate 
In the title compound, [Co(C8H5N5O3)(C12H8N2)(H2O)]·3H2O, a tridentate 2-amino-7-methyl-4-oxidopteridine-6-carboxyl­ate ligand, a bidentate ancillary 1,10-phenanthroline (phen) ligand and a water mol­ecule complete a distorted octa­hedral geometry around the CoII atom. The pterin ligand forms two chelate rings. The phen and pterin ring systems are nearly perpendicular [dihedral angle = 85.15 (8)°]. N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds link the complex mol­ecules and lattice water mol­ecules into a layer parallel to (001). π–π stacking contacts (involving phen–phen and pteridine–pteridine) are also observed [centroid–centroid distances = 3.670 (2), 3.547 (2), 3.698 (2) and 3.349 (2) Å].
PMCID: PMC3588366  PMID: 23476360

Results 1-25 (3929)