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1.  3-(2,4-Dichloro­phen­yl)-2-oxo-1-oxa­spiro­[4.5]dec-3-en-4-yl 4-chloro­benzoate 
In the title spiro­diclofen derivative, C22H17Cl3O4, the cyclo­hexane ring adopts a chair conformation [four C atoms are planar with a mean deviation of 0.018 Å and the two C atoms at the flap positions deviate by 0.613 (4) and −0.668 (5) Å from the plane]. The dihedral angles between the furan ring and the two benzene rings are 55.78 (3) and 49.92 (3)°. Weak inter­molecular C—H⋯Cl inter­actions are observed in the crystal structure.
PMCID: PMC2971930  PMID: 21578732
2.  1,3-Phenylenediammonium dinitrate 
In the title compound, C6H10 N2·2(NO3), the isophthalic unit is diprotonated and the structure consists of one and one half dications and three nitrate anions. The half dication was found to sit on a crystallographic 2-fold rotation axis. The nitrates are bonded to the cationic unit though N—H⋯O hydrogen bonds, and are found to bridge two adjacent cations, forming a chain along the a axis.
PMCID: PMC2971349  PMID: 21578220
3.  1,3-Phenyl­enediammonium dinitrate 
In the title compound, C6H10N2 2+·2NO3 −, the dication lies on a crystallographic twofold rotation axis. The nitrate ions are linked to the dications though N—H⋯O hydrogen bonds, forming a three-dimensional network.
PMCID: PMC2971349  PMID: 21578220
4.  3,6,9,16,19,22-Hexaazatricyclo-[, 14]triaconta-1(27),11 (30),-12,14(29),24(28),25-hexaene hexakis(p-toluenesulfonate) dihydrate 
In the title compound, C24H44N66+·6C7H7O3S−·2H2O, the macrocycle crystallizes in its hexaprotonated form, accompanied by six p-toluenesulfonate ions and two water molecules, and lies on an inversion center. The three independent p-toluenesulfonate anions and their inversion equivalents at (1 − x, 1 − y, 1 − z) are linked to the macrocyclic cation through N–H⋯O hydrogen bonds. Of these, two p-toluenesulfonate ions are located on opposite sides of the macrocyclic plane and are linked to bridgehead N atoms via N–H⋯O hydrogen bonds. The remaining four p-toluenesulfonate ions bridge two adjacent macrocyclic cationic units through N–H⋯O hydrogen bonding involving other N atoms, forming a chain along the a axis. The water molecules, which could not be located and may be disordered, do not interact with the macrocycle; however, they form hydrogen bonds with anions.
PMCID: PMC2822386  PMID: 20165564
single-crystal X-ray study; T = 90 K; mean σ(C–C) = 0.008 Å; H-atom completeness 96%; R factor = 0.072; wR factor = 0.156; data-to-parameter ratio = 16.2
5.  Tris(ethane-1,2-diamine-κ2 N,N′)nickel(II) diiodide 
The title compound, [Ni(C2H8N2)3]I2, crystallizes with an [Ni(en)3 2+] cation (en is ethane-1,2-diamine) and two iodide ions in the asymmetric unit. Two of the en ligands surrrounding the Ni2+ ion have disordered C atoms, while the third exhibits extensive weak N—H⋯I inter­actions with the two iodide ions that extend throughout the crystalline lattice, producing an infinite network along (011).
PMCID: PMC2979990  PMID: 21579912
6.  Redetermination of bis­(2-formyl­phenolato-κ2 O,O′)nickel(II) as bis­[2-(imino­meth­yl)phenolato-κ2 N,O′]nickel(II) 
The crystal structure of bis­(2-formyl­phenolato-κ2 O,O′)nickel(II), [Ni(C7H5O2)2], a square-planar centrosymmetric complex, has been reported previously [Li & Chen (2006). Acta Cryst. E62, m1038–m1039]. However, a number of warning signs allows the assumption that the carbonyl group in the salicylaldehydate ligand of the claimed complex is incorrect. The crystal structure was therefore redetermined on basis of the originally deposited structure factors. After substituting the carbonyl O atom by an N atom, the model can be completed with an imine H atom, which was clearly discernible in a difference map. The resulting model, corresponding to bis­[2-(imino­meth­yl)phenolato-κ2 N,O′]nickel(II), [Ni(C7H6NO)2], converges well and none of the previous structural alerts remains. This reinter­pretation is also consistent with the published synthesis, which was carried out using salicylaldehyde in the presence of aqueous NH3. The reinter­preted structure is virtually identical to earlier reports dealing with this bis-iminato NiII complex.
PMCID: PMC2979995  PMID: 21579909
7.  catena-Poly[[trimethyl­tin(IV)]-μ-cyclo­hex-3-ene-1-carboxyl­ato] 
The title compound, [Sn(CH3)3(C7H9O2)]n, forms an extended zigzag chain structure propagating parallel to [010]. The Sn atom is in a slightly distorted trigonal-bipyramidal coordination environment with two carboxyl­ate O atoms in the axial and the three methyl groups in equatorial sites. The cyclo­hexene ring has a distorted half-boat conformation. There is an intra­molecular C—H⋯O hydrogen bond.
PMCID: PMC2980015  PMID: 21579982
8.  (5′′E)-1′′-Benzyl-1′-methyl-5′′-[4-(methyl­sulfan­yl)benzyl­idene]-4′-[4-(methyl­sulfan­yl)phen­yl]dispiro­[indoline-3,2′-pyrrolidine-3′,3′′-piperidine]-2,4′′-dione dichloro­methane solvate 
In the title compound, C38H36N3O2S2·CH2Cl2, the 2-oxindole ring is almost planar (r.m.s. deviation = 0.032 Å), the pyrrolidine ring adopts a twist conformation and the piperidone ring exists as a chair. Three short C—H⋯O intra­molecular contacts occur. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N inter­actions. The dichloro­methane solvent mol­ecule is disordered over two orientations in a 0.765 (11):0.235 (11) ratio.
PMCID: PMC2980017  PMID: 21580125
9.  N,N′-Bis(phenyl­sulfon­yl)maleamide 
Mol­ecules of the title compound, C16H14N2O6S2, show crystallographic inversion symmetry: there is one half-mol­ecule in the asymmetric unit. The structure exhibits both intramolecular and inter­molecular N—H⋯O hydrogen bonds.
PMCID: PMC2980026  PMID: 21580071
10.  2-[2-(Trimethyl­silyl)eth­yl]isoindoline-1,3-dione 
In the course of our studies of silicon-containing anti­cancer compounds, the title compound, C13H17NO2Si, was synthesized. The geometrical parameters including the geometry about the Si atom are typical. The mol­ecules form dimers via a weak C—H⋯O inter­action described by the graph set R 2 2(10). The dimers are assembled in rows stacked in the crystallographic b-axis direction via π–π inter­actions with a 3.332 (3) Å separation between the rows.
PMCID: PMC2980030  PMID: 21580106
11.  catena-Poly[[diaqua­dichlorido­manganese(II)]-μ-1,1′-bis­(1H-1,2,4-triazol-1-ylmeth­yl)ferrocene] 
In the title complex, [FeMn(C8H8N3)2Cl2(H2O)2]n, the MnII atom, located on an inversion center, is octa­hedrally coordinated by two N atoms from two adjacent 1,1′-bis­(1H-1,2,4-triazol-1-ylmeth­yl)ferrocene (btmf) ligands and two Cl atoms forming the equatorial plane, with the axial positions occupied by two O atoms of coordinated water mol­ecules. The btmf ligands link adjoining MnII atoms into a zigzag chain along the a axis. The crystal structure is stabilized by inter­molecular O—H⋯N hydrogen bonds, which link the chains, forming a two-dimensional layer parallel to (10); O—H⋯Cl inter­actions link the layers, forming a three-dimensional network.
PMCID: PMC2980034  PMID: 21579985
12.  (E)-4-Octyloxybenzaldehyde thio­semicarbazone 
In the title compound, C16H25N3OS, the thio­semicarbazone group adopts an E configuration with respect to the C=N bond and is almost coplanar with the benzene ring, forming a dihedral angle of 9.3 (1)°. In the crystal packing, the mol­ecules lie along the a axis in an anti­parallel arrangement and are held in place by van der Waals inter­actions. As a consequence, there is relatively low anisotropic thermal motion in the terminal atoms of the n-octyl chain.
PMCID: PMC2980035  PMID: 21580122
13.  2-[3-(Methyl­diphenyl­silyl)prop­yl]isoindoline-1,3-dione 
In the title compound, C24H23NO2Si, the dihedral angle between the planes of the phenyl rings attached to the Si atom is 80.78 (10)°. In the crystal, the mol­ecules form sheets lying perpendicular to [101] via C—H⋯O inter­actions. These sheets are stacked and linked in a three-dimensional framework by additional C—H⋯O inter­actions in the [10] direction.
PMCID: PMC2980052  PMID: 21580105
14.  2-{[(4-Methoxy­phen­yl)dimethyl­silyl]meth­yl}isoindoline-1,3-dione 
In the course of our studies of silicon-containing anti­cancer compounds, the title compound, C18H19NO3Si, was synthesized. The mol­ecular geometry including bond distances and angles involving the Si atoms are typical. Torsion angles associated with the isoindoline ring and the silyl group [C—N—Cmethyl­ene—Si = 90.5 (2) and −93.1 (2)°] indicate that there is no inter­action between the O and Si atoms despite silicon’s high affinity for oxygen.
PMCID: PMC2980072  PMID: 21580103
15.  Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hydrogen phosphate trihydrate 
In the title hydrated mol­ecular salt, 2C3H7N6 +·HPO4 2−·3H2O, three of the O atoms of the hydrogen phosphate anion are disordered over two positions, with relative occupancies of 0.763 (1) and 0.237 (1). In the crystal, the components are linked by N—H⋯N, N—H⋯O and O—H⋯O hydrogen bonds
PMCID: PMC2980075  PMID: 21580120
16.  2-(2-Pyridylsulfan­yl)acetic acid 
All non-H atoms of the title compound, C7H7NO2S, lie on a crystallographic mirror plane, with the two methyl­ene H atoms bis­ected by this plane. The crystal packing is characterized by inter­molecular C—H⋯O and O—H⋯N contacts, which link the mol­ecules into infinite zigzag chains parallel to [010].
PMCID: PMC2980086  PMID: 21580116
17.  (E)-3-Hydr­oxy-N′-(2-hydroxy­benzyl­idene)-2-naphthohydrazide 
The title compound, C18H14N2O3, is an aroylhydrazone with an approximately planar structure [dihedral angle of 15.27 (13)° between the benzene ring and the naphthyl ring system], stabilized by intra­molecular N—H⋯O and O—H⋯N hydrogen bonds. Inter­molecular O—H⋯O hydrogen bonds with the keto group as acceptor lead to strands along [100]. In terms of graph-set analysis, the descriptor on the unitary level is C 1 1(6)S(6)S(6).
PMCID: PMC2980095  PMID: 21580118
18.  Ethane-1,2-diaminium 4,5-dichloro­phthalate 
In the structure of the title compound, C2H10N2 2+·C8H2Cl2O4 2−, the dications and dianions form hydrogen-bonded ribbon substructures which enclose conjoint cyclic R 2 1(7), R 1 2(7) and R 4 2(8) associations and extend down the c-axis direction. These ribbons inter-associate down b, giving a two-dimensional sheet structure. In the dianions, one of the carboxyl­ate groups is essentially coplanar with the benzene ring, while the other is normal to it [C—C—C—O torsion angles = 177.67 (12) and 81.94 (17)°, respectively].
PMCID: PMC2980108  PMID: 21580117
19.  4-[(1,5-Dibenzyl-2,4-dioxo-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-3-yl)meth­yl]-1-n-octyl-1H-1,2,3-triazole 
The reaction of 1,5-dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione with 1-azido-n-octane in the presence of catalysts leads to the formation of the title compound, C34H39N5O2, which features a phenyl­ene ring fused with a seven-membered diazepinyl ring. The latter ring adopts a boat conformation with the octyltriazolylmethyl-bearing C atom as the prow and the fused-ring C atoms as the stern. The octyltriazolylmethyl substituent occupies an axial position.
PMCID: PMC2980118  PMID: 21580113
20.  N-(2,4-Dichloro­phen­yl)benzene­sulfonamide 
The title compound, C12H9Cl2NO2S, crystallizes with two independent mol­ecules in the asymmetric unit. The dihedral angles between the two aromatic rings are 70.8 (1) and 74.8 (1)° for the two mol­ecules. The crystal structure features dimers made up of one each of the two asymmetric molecules linked by pairs of N—H⋯O hydrogen bonds. An intra­molecular N—H⋯Cl hydrogen bond is also observed in both mol­ecules.
PMCID: PMC2980121  PMID: 21580110
21.  catena-Poly[[dianilinedichloridocopper(II)]-μ2-2,5-bis­(4-pyrid­yl)-1,3,4-oxadiazole] 
In the title compound, [CuCl2(C6H7N)2(C12H8N4O)]n, the Cu atom, located on an inversion center, is coordinated by four N atoms from two aniline ligands and two 2,5-bis­(4-pyrid­yl)-1,3,4-oxadiazole ligands. Two Cl atoms lying above and below the plane formed by these four N atoms inter­act weakly with the Cu atom [Cu—Cl = 2.7870 (7) Å]. The trans 2,5-bis­(4-pyrid­yl)-1,3,4-oxadiazole ligands act as bridging ligands, linking adjacent Cu atoms and forming a one-dimensional coordination polymer. Two anilines coordinate with each Cu atom as terminal groups. The structure contains two classical N—H⋯Cl and two non-classical C—H⋯Cl hydrogen bonds.
PMCID: PMC2980127  PMID: 21579986
22.  Methyl 2-[(methyl­sulfon­yl)(prop­yl)amino]benzoate 
The asymmetric unit of the title compound, C12H17NO4S, contains two mol­ecules, both of which show disorder of the two terminal C atoms of the propyl chain over two sets of sites with an occupancy ratio of 0.581 (6):0.419 (6). Intra­molecular C—H⋯O inter­actions help to establish the mol­ecular conformations: in one mol­ecule, the dihedral angle between the methyl ester group and the benzene ring is 41.0 (2)°, whereas in the other mol­ecule it is 36.12 (17)°. In the crystal, mol­ecules are linked by inter­molecular C—H⋯O and C—H⋯π inter­actions.
PMCID: PMC2980136  PMID: 21580129
23.  4-Bromo-2-chloro­aniline 
The title compound, C6H5BrClN, is almost planar (r.m.s. deviation = 0.018 Å). In the crystal, mol­ecules are linked by inter­molecular N—H⋯N and weak N—H⋯Br hydrogen bonds, generating sheets.
PMCID: PMC2980141  PMID: 21580132
24.  (4Z)-4-[(4-Chloro­anilino)(phen­yl)methyl­ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one 
The title compound, C23H18ClN3O, was synthesized by the reaction of 4-chloro­aniline and 4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one. The terminal benzene rings are twisted at dihedral angles of 48.3 (2), 71.4 (2) and 36.1 (2)° with respect to the central eight-atom methyl­pyrazolone/amino­methyl­ene unit. An intra­molecular N—H⋯O hydrogen bond stabilizes the planar conformation [mean deviation = 0.0398 (5) Å] of the central unit, generating an S(6) ring motif. The crystal packing is stabilized by van der Waals forces.
PMCID: PMC2980146  PMID: 21580130
25.  catena-Poly[[tetra-μ3-isonicotinato-μ3-oxalato-μ2-oxalato-disamarium(III)disilver(I)] dihydrate] 
In the title compound, {[AgSm(C6H4NO2)2(C2O4)]·H2O}n, the asymmetric unit contains one SmIII ion, one AgI ion, two unique isonicotinate (ina) ligands, two half oxalate (ox) ligands (one on an inversion centre, the other on a twofold axis) and one uncoordinated water mol­ecule. The central SmIII ion is nine-coordinated by four O-donor atoms from separate bidentate bridging ox ligands and five O-donor atoms from the two ina ligands (both bidentate) and a symmetry-related ina ligand [Sm—O = 2.389 (4)–2.791 (4) Å], giving a distorted monocapped square anti­prismatic geometry. The AgI ion is three-coordinated in a T-shaped geometry involving two ina N-donor atoms [Ag—N = 2.181 (6) and 2.185 (5) Å] and a bridging oxalate O-donor atom [Ag—O = 2.620 (4) Å]. The three-dimensional heterometallic Sm—Ag coordination polymer, having a unique (3,4,6)-connected five-nodal net topology, is constructed from two-dimensional samarium–oxalate layers and pillared Ag(ina)2 subunits. Inter­molecular water–carboxyl­ate O—H⋯O hydrogen-bonding inter­actions are also present.
PMCID: PMC2980152  PMID: 21579979

Results 1-25 (4187)