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1.  Bis[μ-4,4′,6,6′-tetra­chloro-2,2′-(piperazine-1,4-diyldimethyl­ene)diphenolato]dicopper(II) 
In the centrosymmetric dinuclear CuII title complex, [Cu2(C18H16Cl4N2O2)2], the CuII atom adopts a square-pyramidal geometry with a tetra­dentate ligand in the basal plane. The apical site is occupied by a phenolate O atom from an adjacent ligand, forming a dimer. The mol­ecular structure is stabilized by intra­molecular C—H⋯O and C—H⋯Cl hydrogen bonds.
PMCID: PMC2971750  PMID: 21578691
2.  Methyl 1-bromo-2-naphthoate 
In the mol­ecular structure of the title compound, C12H9BrO2, the methoxy­carbonyl group is twisted by a dihedral angle of 29.8 (3)°with respect to the naphthalene ring system. An overlapped arrangement is observed between parallel naphthalene ring systems of adjacent mol­ecules, and the face-to-face distance of 3.590 (9) Å suggests there is π–π stacking in the crystal structure.
PMCID: PMC2971752  PMID: 21578959
3.  Bis(2-amino­benzonitrile)tetra­aqua­cobalt(II) dichloride 
In the crystal structure of the title compound, [Co(C7H6N2)2(H2O)4]Cl2, the CoII cation lies on an inversion center and is coordinated by two 2-amino­benzonitrile ligands and four water mol­ecules in a distorted octa­hedral geometry. The Cl− counter-anion links with the complex cations via O—H⋯Cl and N—H⋯Cl hydrogen bonding. Inter­molecular O—H⋯N hydrogen bonding links the complex cations, forming supra­molecular chains running along the b axis.
PMCID: PMC2971755  PMID: 21578693
4.  (E)-2-[(4-Chloro-1,3-dimethyl-1H-pyrazol-5-yl)methyl­eneamino]benzamide 
In the title compound, C13H13ClN4O, the dihedral angle between the aromatic rings is 33.47 (9)° and an intra­molecular N—H⋯N hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds occur, resulting in R 2 2(8) loops.
PMCID: PMC2971773  PMID: 21578958
5.  (Z)-2-Hydr­oxy-3-(4-methoxy­phen­yl)acrylic acid 
In the structure of the title compound, C10H10O4, inversion dimers linked by pairs of O—H⋯O hydrogen bonds link the carboxylic acid groups. Further O—H⋯O links cross-link the dimers into sheets running along the b-axis direction.
PMCID: PMC2971798  PMID: 21578951
6.  Poly[μ-aqua-diaqua­(μ2-pyrazine-2,3-dicarboxyl­ato)dilithium(I)] 
The asymmetric unit of the title compound, [Li2(C6H2N2O4)(H2O)3]n, consists of two independent Li+ cations, one pyrazine-2,3-dicarboxyl­ate dianion and three water mol­ecules. One of the Li+ cations has a distorted tetra­hedral geometry, coordinated by one of the carboxyl­ate O atoms of the pyrazine-2,3-dicarboxyl­ate ligand and three O atoms from three water mol­ecules, whereas the other Li+ cation has a distorted trigonal-bipyramidal geometry, coordinated by a carboxyl­ate O atom of a symmetry-related pyrazine-2,3-dicarboxyl­ate ligand, two water mol­ecules and a chelating pyrazine-2,3-dicarboxyl­ate ligand (by utilizing both N and O atoms) of an adjacent mol­ecule. The synthesis of a hydrated polymeric dinuclear lithium complex formed with two pyrazine-2,3-dicarboxylic acid ligands has been reported previously [Tombul et al. (2008a ▶). Acta Cryst. E64, m491–m492]. By comparision to the complex reported here, the dinuclear complex formed with two pyrazine-2,3-dicarboxylic acid ligands differs in the coordination geometry of both Li atoms. The crystal structure further features O—H⋯O and O—H⋯N hydrogen-bonding inter­actions involving the water mol­ecules and carboxyl­ate O atoms.
PMCID: PMC2971803  PMID: 21578706
7.  3-[(E)-(7-Chloro-4-quinol­yl)hydrazono­meth­yl]benzonitrile monohydrate 
The title monohydrate, C17H11ClN4·H2O, features an essentially planar organic mol­ecule, as seen in the dihedral angle of 2.42 (8)° formed between the quinoline and benzene planes. The conformation about the imine bond is E, and the N—H group is oriented towards the quinoline residue. The major feature of the crystal packing is the formation of supra­molecular chains along [100], whereby the water mol­ecule accepts one N—H⋯O hydrogen bond and makes two O—H⋯N hydrogen bonds. A C—H⋯O link is also present.
PMCID: PMC2971809  PMID: 21578942
8.  (E)-4-Meth­oxy-2-[3-(trifluoro­meth­yl)phenyl­imino­meth­yl]phenol 
The title compound, C15H12F3NO2, adopts the phenol–imine tautomeric form, with the H atom attached to oxygen rather than to nitro­gen. There are two independent mol­ecules aligned nearly parallel in the asymmetric unit with their trifloramethyl groups pointing in opposite directions. The dihedral angles between the aromatic rings are 40.43 (1)° in the first mol­ecule and 36.12 (1)° in the second. Strong intra­molecular O—H⋯N hydrogen bonding generates S(6) ring motifs. Weak inter­molecular C—H⋯O hydrogen bonds link the independent mol­ecules separately into sheets normal to [010]. In addition, C—H⋯π inter­actions are also observed. The F atoms of the trifluoro­methyl groups are disordered over two sets of sites with refined site occupancies of 0.59 (2)/0.41 (2) and 0.62 (3)/0.38 (3), respectively.
PMCID: PMC2971825  PMID: 21578946
9.  3-Hydr­oxy-N′-isopropyl­idene-2-naphthohydrazide 
The title Schiff base, C14H14N2O2, is close to being planar (r.m.s. deviation for the non-hydrogen atoms = 0.052 Å) and an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, the moleucles are linked by O—H⋯O hydrogen bonds, giving rise to helical chains propagating along the c axis of the tetra­gonal unit cell.
PMCID: PMC2971834  PMID: 21578975
10.  trans-Bis(4,6-dimethyl­pyrimidine-2-thiol­ato-κ2 N,S)bis­(thio­urea-κS)nickel(II) 
In the title complex, [Ni(C6H7N2S)2(CH4N2S)2], the central Ni atom (located on a centre of inversion) is six-coordinated by two monoanionic N,S-chelating 4,6-dimethyl­pyrimidine-2-thiol­ate ligands and two trans S-coordinating thio­urea groups. The trans-N2S4 donor set defines a distorted octa­hedral geometry.
PMCID: PMC2971843  PMID: 21578701
11.  7-Chloro-3,3-dimethyl-9-phenyl-1,2,3,4-tetra­hydro­acridin-1-one 
In the title salt, C21H18ClNO, the quinoline ring system is approximately planar [maximum deviation = 0.035 (2) Å], and forms a dihedral angle of 71.42 (6)° with the attached phenyl ring. The cyclo­hexa­none ring exists in a half-boat conformation. In the crystal packing, C—H⋯O contacts link the mol­ecules into extended supra­molecular chains along the c axis.
PMCID: PMC2971845  PMID: 21578941
12.  Benzene-1,3,5-triyl triacetate 
The asymmetric unit of the title compound, C12H12O6, contains two essentially identical mol­ecules related by a pseudo-inversion centre. The three acet­oxy groups in each mol­ecule are essentially planar and are tilted, in a regular propeller-style arrangement, with their normals oriented between 56.72 (12) and 76.35 (9)° from the normal to the mean plane of the central C6 ring; in each mol­ecule the three carbonyl O atoms are on the same side of the C6 ring, with the Cring—O—C—Me bonds in a trans conformation. The principal inter­molecular contacts appear to be C—H⋯π-ring inter­actions; each C6 ring has such a contact to both faces of the ring; in addition, each mol­ecule has two inter­molecular C—H⋯O contacts with H⋯O distances less than 2.55 Å.
PMCID: PMC2971848  PMID: 21578972
13.  2-[(E)-(1H-Pyrrol-2-ylmethyl­idene)hydrazinyl]pyridine monohydrate 
The title hydrate, C10H10N4·H2O, shows a small twist in the hydro­zone derivative, the dihedral angle between the pyridine and pyrrole rings being 11.08 (12)°. The pyridine and pyrrole N atoms lie to the same side of the mol­ecule being sustained in place by hydrogen-bonding inter­actions with the water mol­ecule. Further inter­molecular O—H⋯N and N—H⋯O hydrogen bonding leads to the formation of supra­molecular arrays in the ab plane.
PMCID: PMC2971851  PMID: 21578943
14.  2-Iodo-3-meth­oxy-6-methyl­pyridine 
The title compound, C7H8INO, which crystallizes with three independent mol­ecules in the asymmetric unit, was prepared by the reaction of 3-meth­oxy-6-methyl­pyridine with KI and I2 in tetra­hydro­furan solution. In the crystal structure, the three independent mol­ecules are arranged in a similar orientation with the three polar meth­oxy groups aligned on one side and the three non-polar methyl groups on the other side. The three mol­ecules, excluding methyl H atoms, are essentially planar, with r.m.s. deviations of 0.0141 (1), 0.0081 (1) and 0.0066 (2)Å. The three pyridine rings make dihedral angles of 58.09 (3) 66.64 (4) and 71.5 (3)°. The crystal structure features rather weak inter­molecular C—H⋯O hydrogen bonds, which link two mol­ecules into dimers, and short I⋯N contacts [4.046 (3) Å].
PMCID: PMC2971865  PMID: 21578963
15.  [N′-(5-Chloro-2-oxidobenzyl­idene-κO)-3-hydr­oxy-2-naphthohydrazidato-κ2 N′,O 2]diphenyl­tin(IV) 
The SnIV atom in the title compound, [Sn(C6H5)2(C18H11ClN2O3)], is O,N,O′-chelated by the deprotonated Schiff base ligand and further bonded by two phenyl rings in a distorted cis-C2SnNO2 trigonal-bipyramidal geometry [C—Sn—C = 125.7 (2)°]. The two phenyl rings are oriented at a dihedral angle of 55.2 (3)°. Intra­molecular O—H⋯N hydrogen bonding is present in the crystal structure.
PMCID: PMC2971880  PMID: 21578694
16.  Chlorido{4,4′,6,6′-tetra-tert-butyl-2,2′-[o-phenyl­enebis(nitrilo­methyl­idyne)]diphenolato-κ4 O,N,N′,O′}manganese(III) 
The asymmetric unit of the title Schiff base complex, [Mn(C36H46N2O2)Cl], comprises two crystallographically independent mol­ecules. The MnIII centre in each mol­ecule adopts a distorted square-pyramidal geometry. Each MnIII ion is coordinated by the N2O2 atoms of the tetra­dentate Schiff base ligand forming the basal plane and the coordinated chloride anion occupies the apical position. Four bifurcated intra­molecular C—H⋯O contacts stabilize the mol­ecular structure. In the crystal packing, mol­ecules are linked into dimers via inter­molecular C—H⋯Cl contacts and further stabilized by C—H⋯π inter­actions. The crystal studied was a non-merohedral twin, the refined ratio of the twin components being 0.441 (1):0.559 (1).
PMCID: PMC2971881  PMID: 21578697
17.  Benzene-1,3,5-triyl tris­(2,2-dimethyl­propanoate) 
In the title compound, C21H30O6, the three acet­oxy groups are essentially planar with their normals rotated by −57.75 (4), −62.36 (4) and 63.36 (4)° from the normal to the mean plane of the C6 ring. The arrangement of carbonyl groups around the ring is of two groups ‘up’ and one ‘down’, and the propeller-style arrangement of substituent groups is spoiled with the plane of the ‘down’ group twisted in the opposite direction; all the Cring—O—C—CMe3 conformations are trans. In the crystal, aromatic π–π stacking occurs [centroid–centroid separation = 3.320 (1) Å]; the other main inter­molecular inter­action is a C—H⋯π-ring contact on the opposing side from the overlapped ring pairing; there are no short C—H⋯O contacts.
PMCID: PMC2971883  PMID: 21578973
18.  5,5′-Di-4-pyridyl-2,2′-(p-phenyl­ene)di-1,3,4-oxadiazole 
In the crystal structure of the title compound, C20H12N6O2, the mol­ecules are located on centres of inversion. The complete mol­ecule is almost planar, with a maximum deviation from the mean plane of 0.0657 (1) Å for the O atom. In the crystal, mol­ecules are stacked into columns elongated in the a axis direction. The centroid–centroid distances between the aromatic rings of the mol­ecules within the columns are 3.6406 (1) and 3.6287 (2) Å. Mol­ecules are additionally connected via weak inter­molecular C—H⋯N hydrogen bonding.
PMCID: PMC2971886  PMID: 21578967
19.  2-Hydr­oxy-5-nitro­benzamide 
In the title compound, C7H6N2O4, an intra­molecular O—H⋯O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds occur. Weak C—H⋯O links consolidate the packing, leading to R 2 1(7) and R 2 2(10) loops within (100) polymeric sheets.
PMCID: PMC2971888  PMID: 21578956
20.  Bis(η2-ethyl­ene)[aza­nidediylbis(diiso­propyl­phosphine selenide)-κ2 Se,Se′]iridium(III) 
In the title compound, [Ir(η2-C2H4)2(C12H28NP2Se2)], the central Ir atom is chelated by the [N(iPr2PSe)2]− ligand via two Se atoms and is coordinated by two η2-ethyl­ene mol­ecules via four C atoms in an octa­hedral coordination geometry.
PMCID: PMC2971893  PMID: 21578700
21.  5,6,7,8-Tetra­hydro­naphthalene-1-carboxylic acid 
In the mol­ecule of the title compound, C11H12O2, the cyclo­hexane ring adopts a half-chair conformation. In the crystal structure, mol­ecules are linked into centrosymmetric dimers by pairs of O—H⋯O hydrogen bonds, and the dimers are linked together by π–π inter­actions [centroid–centroid distance = 3.8310 (13) Å] and C—H⋯O bonds.
PMCID: PMC2971897  PMID: 21578930
22.  4-Des­oxy-4β-(4-methoxy­carbonyl-1,2,3-triazol-1-yl)podophyllotoxin dichloro­methane solvate 
In the title compound {systematic name: methyl 1-[12-oxo-10-(3,4,5-trimethoxy­phen­yl)-4,6,13-trioxa­tetra­cyclo­[,7.011,15]hexa­deca-1,3(7),8-trien-16-yl]-1H-1,2,3-triazole-4-carboxyl­ate dichloro­methane solvate}, C26H25N3O9·CH2Cl2, the tetra­hydro­furan ring and the six-membered ring fused to it both display envelope conformations.
PMCID: PMC2971900  PMID: 21578953
23.  5-Methoxy­methyl-4-phen­oxy-1H-pyrazol-3-ol 
In the title compound, C11H12N2O3, the pyrazole ring system is essentially planar [maximum deviation = 0.002 (2) Å] and forms a dihedral angle of 66.93 (9)° with the benzene ring. In the crystal packing, pairs of inter­molecular N—H⋯O and O—H⋯N hydrogen bonds connect neighbouring mol­ecules into dimers, generating R 2 2(10) and R 2 2(8) ring motifs, respectively. The crystal structure is further stabilized by C—H⋯π inter­actions.
PMCID: PMC2971925  PMID: 21578948
24.  Tetra­ethyl­ammonium trichlorido(η6-p-cymene)ruthenate(II) 
In the title salt, [(C2H5)4N][RuCl3(C10H14)], the RuII atom shows an octa­hedral coordination in which the aromatic ring of the p-cymene mol­ecule occupies three coordination positions.
PMCID: PMC2971931  PMID: 21578699
25.  Bis[N,N-bis­(2-hydroxy­ethyl)dithio­carbamato-κ2 S,S′]copper(II) 
In the title compound, [Cu(C5H10NO2S2)2], the CuII cation is chelated by two bis­(2-hydroxy­ethyl)dithio­carbamate anions with a distorted square-planar coordination geometry. Inter­molecular O—H⋯O hydrogen bonding is observed between the terminal hydr­oxy groups in the crystal structure.
PMCID: PMC2971934  PMID: 21578698

Results 1-25 (4187)